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

C136H264O26 — CID 160677125

IUPACmethyl 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
SMILESCCCCCC/C=C/CCCCCCCC(=O)OC.CCCCCC/C=C\CCCCCCCC(=O)OC.COC(=O)CCCCCCC/C=C/CCCCCCO.COC(=O)CCCCCCC/C=C\CCCCCCO.COC(=O)CCCCCCCC(O)C(O)CCCCCCO.COC(=O)CCCCCCCC(O)CCCCCCCO.COC(=O)CCCCCCCCC(O)CCCCCCO.COC(=O)CCCCCCCCCCCCCCCO
InChIInChI=1S/C17H34O5.2C17H34O4.C17H34O3.2C17H32O3.2C17H32O2/c1-22-17(21)13-9-4-2-3-7-11-15(19)16(20)12-8-5-6-10-14-18;1-21-17(20)14-10-6-2-4-8-12-16(19)13-9-5-3-7-11-15-18;1-21-17(20)14-10-5-3-2-4-8-12-16(19)13-9-6-7-11-15-18;3*1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18;2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h15-16,18-20H,2-14H2,1H3;2*16,18-19H,2-15H2,1H3;18H,2-16H2,1H3;2*2,4,18H,3,5-16H2,1H3;2*8-9H,3-7,10-16H2,1-2H3/b;;;;4-2+;4-2-;9-8+;9-8-
InChIKeyRNRDKOIJVJBBQQ-KSTGZZKMSA-N
MW2315.58 g/mol
LogP33.95
Rot. Bonds114

About 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

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 (PubChem CID 160677125) has the molecular formula C136H264O26 and a molecular weight of 2315.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID160677125
Molecular FormulaC136H264O26
Molecular Weight2315.58 g/mol
Exact Mass2313.93
IUPAC Namemethyl 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
SMILESCCCCCC/C=C/CCCCCCCC(=O)OC.CCCCCC/C=C\CCCCCCCC(=O)OC.COC(=O)CCCCCCC/C=C/CCCCCCO.COC(=O)CCCCCCC/C=C\CCCCCCO.COC(=O)CCCCCCCC(O)C(O)CCCCCCO.COC(=O)CCCCCCCC(O)CCCCCCCO.COC(=O)CCCCCCCCC(O)CCCCCCO.COC(=O)CCCCCCCCCCCCCCCO
InChIInChI=1S/C17H34O5.2C17H34O4.C17H34O3.2C17H32O3.2C17H32O2/c1-22-17(21)13-9-4-2-3-7-11-15(19)16(20)12-8-5-6-10-14-18;1-21-17(20)14-10-6-2-4-8-12-16(19)13-9-5-3-7-11-15-18;1-21-17(20)14-10-5-3-2-4-8-12-16(19)13-9-6-7-11-15-18;3*1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18;2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h15-16,18-20H,2-14H2,1H3;2*16,18-19H,2-15H2,1H3;18H,2-16H2,1H3;2*2,4,18H,3,5-16H2,1H3;2*8-9H,3-7,10-16H2,1-2H3/b;;;;4-2+;4-2-;9-8+;9-8-
InChIKeyRNRDKOIJVJBBQQ-KSTGZZKMSA-N
XLogP33.95
TPSA412.70 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds114
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002315.58
LogP ≤ 533.95
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

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 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl heptadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 8-(3-hexyloxiran-2-yl)octanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 8-[3-(6-hydroxyhexyl)oxiran-2-yl]octanoate;methyl 9-hydroxyoctadecanoate;methyl octadecanoate;methyl 9,10,16-trihydroxyhexadecanoate
CID 159203057
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 (Z)-9-hydroxyoctadec-12-enoate
CID 13406970
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-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
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
CID 175883907
CID 175883907
methyl (E)-9-hydroxytetradec-6-enoate
CID 156581365
methyl (12R)-9,10,12-trihydroxyoctadecanoate
CID 164820863
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl 8-hydroxyhexadecanoate
CID 11323641

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC/C=C/CCCCCCCC(=O)OC.CCCCCC/C=C\CCCCCCCC(=O)OC.COC(=O)CCCCCCC/C=C/CCCCCCO.COC(=O)CCCCCCC/C=C\CCCCCCO.COC(=O)CCCCCCCC(O)C(O)CCCCCCO.COC(=O)CCCCCCCC(O)CCCCCCCO.COC(=O)CCCCCCCCC(O)CCCCCCO.COC(=O)CCCCCCCCCCCCCCCO.
What is the InChIKey of 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?
The InChIKey is RNRDKOIJVJBBQQ-KSTGZZKMSA-N. The full InChI is InChI=1S/C17H34O5.2C17H34O4.C17H34O3.2C17H32O3.2C17H32O2/c1-22-17(21)13-9-4-2-3-7-11-15(19)16(20)12-8-5-6-10-14-18;1-21-17(20)14-10-6-2-4-8-12-16(19)13-9-5-3-7-11-15-18;1-21-17(20)14-10-5-3-2-4-8-12-16(19)13-9-6-7-11-15-18;3*1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18;2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h15-16,18-20H,2-14H2,1H3;2*16,18-19H,2-15H2,1H3;18H,2-16H2,1H3;2*2,4,18H,3,5-16H2,1H3;2*8-9H,3-7,10-16H2,1-2H3/b;;;;4-2+;4-2-;9-8+;9-8-.
What are the key properties of 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?
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 has a molecular weight of 2315.58 g/mol, XLogP of 33.95, 114 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160677125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).