2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl (E)-octadec-9-enoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate

C198H394O39 — CID 158613924

IUPAC2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl (E)-octadec-9-enoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate
SMILESCCC(O)COC(=O)CCCCCCCC(O)C(O)CCCCCCCCO.CCC(O)COC(=O)CCCCCCCC(O)CCCCCCCCCO.CCC(O)COC(=O)CCCCCCCCC(O)CCCCCCCCO.CCC(O)COC(=O)CCCCCCCCCCCCCCCCCO.CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)CC.CCCCCCCCC(O)C(O)CCCCCCCC(=O)OCC(O)CC.CCCCCCCCC(O)CCCCCCCCC(=O)OCC(O)CC.CCCCCCCCCC(O)CCCCCCCC(=O)OCC(O)CC.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CC
InChIInChI=1S/C22H44O6.3C22H44O5.3C22H44O4.C22H44O3.C22H42O3/c1-2-19(24)18-28-22(27)16-12-8-5-7-11-15-21(26)20(25)14-10-6-3-4-9-13-17-23;1-3-5-6-7-9-12-15-20(24)21(25)16-13-10-8-11-14-17-22(26)27-18-19(23)4-2;1-2-20(24)19-27-22(26)17-13-9-4-3-7-11-15-21(25)16-12-8-5-6-10-14-18-23;1-2-20(24)19-27-22(26)17-13-9-6-8-12-16-21(25)15-11-7-4-3-5-10-14-18-23;1-3-5-6-7-10-13-16-21(24)17-14-11-8-9-12-15-18-22(25)26-19-20(23)4-2;1-3-5-6-7-8-10-13-16-21(24)17-14-11-9-12-15-18-22(25)26-19-20(23)4-2;1-2-21(24)20-26-22(25)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-23;2*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-20-21(23)4-2/h19-21,23-26H,2-18H2,1H3;19-21,23-25H,3-18H2,1-2H3;2*20-21,23-25H,2-19H2,1H3;2*20-21,23-24H,3-19H2,1-2H3;21,23-24H,2-20H2,1H3;21,23H,3-20H2,1-2H3;11-12,21,23H,3-10,13-20H2,1-2H3/b;;;;;;;;12-11+
InChIKeyHXDYFKAWCWKSAS-UKMDKYTGSA-N
MW3399.29 g/mol
LogP46.49
Rot. Bonds174

About 2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl (E)-octadec-9-enoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate

2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl (E)-octadec-9-enoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate (PubChem CID 158613924) has the molecular formula C198H394O39 and a molecular weight of 3399.29 g/mol. Its IUPAC name is 2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl (E)-octadec-9-enoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate.

Molecular Properties

Compound Name2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl (E)-octadec-9-enoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate
PubChem CID158613924
Molecular FormulaC198H394O39
Molecular Weight3399.29 g/mol
Exact Mass3396.88
IUPAC Name2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl (E)-octadec-9-enoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate
SMILESCCC(O)COC(=O)CCCCCCCC(O)C(O)CCCCCCCCO.CCC(O)COC(=O)CCCCCCCC(O)CCCCCCCCCO.CCC(O)COC(=O)CCCCCCCCC(O)CCCCCCCCO.CCC(O)COC(=O)CCCCCCCCCCCCCCCCCO.CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)CC.CCCCCCCCC(O)C(O)CCCCCCCC(=O)OCC(O)CC.CCCCCCCCC(O)CCCCCCCCC(=O)OCC(O)CC.CCCCCCCCCC(O)CCCCCCCC(=O)OCC(O)CC.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CC
InChIInChI=1S/C22H44O6.3C22H44O5.3C22H44O4.C22H44O3.C22H42O3/c1-2-19(24)18-28-22(27)16-12-8-5-7-11-15-21(26)20(25)14-10-6-3-4-9-13-17-23;1-3-5-6-7-9-12-15-20(24)21(25)16-13-10-8-11-14-17-22(26)27-18-19(23)4-2;1-2-20(24)19-27-22(26)17-13-9-4-3-7-11-15-21(25)16-12-8-5-6-10-14-18-23;1-2-20(24)19-27-22(26)17-13-9-6-8-12-16-21(25)15-11-7-4-3-5-10-14-18-23;1-3-5-6-7-10-13-16-21(24)17-14-11-8-9-12-15-18-22(25)26-19-20(23)4-2;1-3-5-6-7-8-10-13-16-21(24)17-14-11-9-12-15-18-22(25)26-19-20(23)4-2;1-2-21(24)20-26-22(25)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-23;2*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-20-21(23)4-2/h19-21,23-26H,2-18H2,1H3;19-21,23-25H,3-18H2,1-2H3;2*20-21,23-25H,2-19H2,1H3;2*20-21,23-24H,3-19H2,1-2H3;21,23-24H,2-20H2,1H3;21,23H,3-20H2,1-2H3;11-12,21,23H,3-10,13-20H2,1-2H3/b;;;;;;;;12-11+
InChIKeyHXDYFKAWCWKSAS-UKMDKYTGSA-N
XLogP46.49
TPSA661.53 Ų
H-Bond Donors21
H-Bond Acceptors39
Rotatable Bonds174
Heavy Atoms237
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003399.29
LogP ≤ 546.49
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl (E)-octadec-9-enoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate with MolForge

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Related Compounds

2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl (Z)-18-hydroxyoctadec-9-enoate;2-hydroxybutyl (E)-18-hydroxyoctadec-9-enoate;2-hydroxybutyl (Z)-octadec-9-enoate;2-hydroxybutyl (E)-octadec-9-enoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate
CID 167673787
2-hydroxybutyl 9,10-dihydroxyhexadecanoate;2-hydroxybutyl hexadecanoate;2-hydroxybutyl 9-hydroxyhexadecanoate;2-hydroxybutyl 10-hydroxyhexadecanoate;2-hydroxybutyl (Z)-18-hydroxyoctadec-9-enoate;2-hydroxybutyl (E)-18-hydroxyoctadec-9-enoate;2-hydroxybutyl 8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoate;2-hydroxybutyl (Z)-octadec-9-enoate;2-hydroxybutyl (E)-octadec-9-enoate
CID 158677102
ethyl 9,10-dihydroxyhexadecanoate;ethyl 9,16-dihydroxyhexadecanoate;ethyl 10,16-dihydroxyhexadecanoate;ethyl hexadecanoate;ethyl (Z)-hexadec-9-enoate;ethyl (E)-hexadec-9-enoate;ethyl 9-hydroxyhexadecanoate;ethyl 10-hydroxyhexadecanoate;ethyl 16-hydroxyhexadecanoate;ethyl (Z)-16-hydroxyhexadec-9-enoate;ethyl (E)-16-hydroxyhexadec-9-enoate;ethyl 9,10,16-trihydroxyhexadecanoate
CID 159123238
methyl 9,16-dihydroxyhexadecanoate;methyl 10,16-dihydroxyhexadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 16-hydroxyhexadecanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 9,10,16-trihydroxyhexadecanoate
CID 160677125
2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl 8-(3-octyloxiran-2-yl)octanoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate
CID 157120686
2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol
CID 131713685
ethyl 9,10-dihydroxyoctadecanoate;ethyl 9,18-dihydroxyoctadecanoate;ethyl 10,18-dihydroxyoctadecanoate;ethyl heptadecanoate;ethyl 10-hydroxyoctadecanoate;ethyl 18-hydroxyoctadecanoate;ethyl octadecanoate;ethyl (Z)-octadec-9-enoate;ethyl (E)-octadec-9-enoate;ethyl 8-(3-octyloxiran-2-yl)octanoate;ethyl 9,10,18-trihydroxyoctadecanoate;methane
CID 158772182
ethyl (Z)-18-hydroxyoctadec-9-enoate;ethyl (E)-18-hydroxyoctadec-9-enoate;ethyl 8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoate;2-hydroxybutyl decanoate;2-hydroxybutyl dodecanoate;2-hydroxybutyl heptanoate;2-hydroxybutyl nonanoate;2-hydroxybutyl octanoate;2-hydroxybutyl undecanoate
CID 159660454
[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] docosanoate
CID 157004764
[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
(3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate
CID 5363257
[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
CID 24802520

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl (E)-octadec-9-enoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate?
The IUPAC name of 2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl (E)-octadec-9-enoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate (CID 158613924) is 2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl (E)-octadec-9-enoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate.
What is the SMILES notation for 2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl (E)-octadec-9-enoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate?
The canonical SMILES for 2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl (E)-octadec-9-enoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate is CCC(O)COC(=O)CCCCCCCC(O)C(O)CCCCCCCCO.CCC(O)COC(=O)CCCCCCCC(O)CCCCCCCCCO.CCC(O)COC(=O)CCCCCCCCC(O)CCCCCCCCO.CCC(O)COC(=O)CCCCCCCCCCCCCCCCCO.CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)CC.CCCCCCCCC(O)C(O)CCCCCCCC(=O)OCC(O)CC.CCCCCCCCC(O)CCCCCCCCC(=O)OCC(O)CC.CCCCCCCCCC(O)CCCCCCCC(=O)OCC(O)CC.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CC.
What is the InChIKey of 2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl (E)-octadec-9-enoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate?
The InChIKey is HXDYFKAWCWKSAS-UKMDKYTGSA-N. The full InChI is InChI=1S/C22H44O6.3C22H44O5.3C22H44O4.C22H44O3.C22H42O3/c1-2-19(24)18-28-22(27)16-12-8-5-7-11-15-21(26)20(25)14-10-6-3-4-9-13-17-23;1-3-5-6-7-9-12-15-20(24)21(25)16-13-10-8-11-14-17-22(26)27-18-19(23)4-2;1-2-20(24)19-27-22(26)17-13-9-4-3-7-11-15-21(25)16-12-8-5-6-10-14-18-23;1-2-20(24)19-27-22(26)17-13-9-6-8-12-16-21(25)15-11-7-4-3-5-10-14-18-23;1-3-5-6-7-10-13-16-21(24)17-14-11-8-9-12-15-18-22(25)26-19-20(23)4-2;1-3-5-6-7-8-10-13-16-21(24)17-14-11-9-12-15-18-22(25)26-19-20(23)4-2;1-2-21(24)20-26-22(25)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-23;2*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-20-21(23)4-2/h19-21,23-26H,2-18H2,1H3;19-21,23-25H,3-18H2,1-2H3;2*20-21,23-25H,2-19H2,1H3;2*20-21,23-24H,3-19H2,1-2H3;21,23-24H,2-20H2,1H3;21,23H,3-20H2,1-2H3;11-12,21,23H,3-10,13-20H2,1-2H3/b;;;;;;;;12-11+.
What are the key properties of 2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl (E)-octadec-9-enoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate?
2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl (E)-octadec-9-enoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate has a molecular weight of 3399.29 g/mol, XLogP of 46.49, 174 rotatable bonds, 21 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl (E)-octadec-9-enoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate is sourced from PubChem (CID 158613924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).