2-hydroxybutyl 10-hydroxyhexadec-15-enoate

C20H38O4 — CID 157441830

IUPAC2-hydroxybutyl 10-hydroxyhexadec-15-enoate
SMILESC=CCCCCC(O)CCCCCCCCC(=O)OCC(O)CC
InChIInChI=1S/C20H38O4/c1-3-5-6-11-14-19(22)15-12-9-7-8-10-13-16-20(23)24-17-18(21)4-2/h3,18-19,21-22H,1,4-17H2,2H3
InChIKeyGPPZXSDJQQKBJM-UHFFFAOYSA-N
MW342.52 g/mol
LogP4.53
Rot. Bonds17

About 2-hydroxybutyl 10-hydroxyhexadec-15-enoate

2-hydroxybutyl 10-hydroxyhexadec-15-enoate (PubChem CID 157441830) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 2-hydroxybutyl 10-hydroxyhexadec-15-enoate.

Molecular Properties

Compound Name2-hydroxybutyl 10-hydroxyhexadec-15-enoate
PubChem CID157441830
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name2-hydroxybutyl 10-hydroxyhexadec-15-enoate
SMILESC=CCCCCC(O)CCCCCCCCC(=O)OCC(O)CC
InChIInChI=1S/C20H38O4/c1-3-5-6-11-14-19(22)15-12-9-7-8-10-13-16-20(23)24-17-18(21)4-2/h3,18-19,21-22H,1,4-17H2,2H3
InChIKeyGPPZXSDJQQKBJM-UHFFFAOYSA-N
XLogP4.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2,3-dihydroxypropyl] dec-9-enoate
CID 53301863
bis(2-hydroxybutyl) hexanedioate
CID 54127903
[2-hydroxy-3-(2-hydroxyacetyl)oxypropyl] undec-10-enoate
CID 58519858
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
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
[(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate
CID 99712599
2-hydroxybutyl dodecanoate
CID 22965532
2-methylhex-5-enyl undec-10-enoate
CID 11150207
2-hydroxynonyl octanoate
CID 141214570
2-hydroxydodecyl hexadecanoate
CID 150178646
[6-hydroxy-2-(undec-10-enoyloxymethyl)hexyl] undec-10-enoate
CID 169317599
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate
CID 131799914

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutyl 10-hydroxyhexadec-15-enoate?
The IUPAC name of 2-hydroxybutyl 10-hydroxyhexadec-15-enoate (CID 157441830) is 2-hydroxybutyl 10-hydroxyhexadec-15-enoate.
What is the SMILES notation for 2-hydroxybutyl 10-hydroxyhexadec-15-enoate?
The canonical SMILES for 2-hydroxybutyl 10-hydroxyhexadec-15-enoate is C=CCCCCC(O)CCCCCCCCC(=O)OCC(O)CC.
What is the InChIKey of 2-hydroxybutyl 10-hydroxyhexadec-15-enoate?
The InChIKey is GPPZXSDJQQKBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-3-5-6-11-14-19(22)15-12-9-7-8-10-13-16-20(23)24-17-18(21)4-2/h3,18-19,21-22H,1,4-17H2,2H3.
What are the key properties of 2-hydroxybutyl 10-hydroxyhexadec-15-enoate?
2-hydroxybutyl 10-hydroxyhexadec-15-enoate has a molecular weight of 342.52 g/mol, XLogP of 4.53, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutyl 10-hydroxyhexadec-15-enoate is sourced from PubChem (CID 157441830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).