2-hydroxyhexadecanoyl (Z)-octadec-9-enoate

C34H64O4 — CID 174793668

IUPAC2-hydroxyhexadecanoyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C34H64O4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33(36)38-34(37)32(35)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,32,35H,3-16,19-31H2,1-2H3/b18-17-
InChIKeyHFBLZNMKSXVTOI-ZCXUNETKSA-N
MW536.88 g/mol
LogP10.55
Rot. Bonds29

About 2-hydroxyhexadecanoyl (Z)-octadec-9-enoate

2-hydroxyhexadecanoyl (Z)-octadec-9-enoate (PubChem CID 174793668) has the molecular formula C34H64O4 and a molecular weight of 536.88 g/mol. Its IUPAC name is 2-hydroxyhexadecanoyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-hydroxyhexadecanoyl (Z)-octadec-9-enoate
PubChem CID174793668
Molecular FormulaC34H64O4
Molecular Weight536.88 g/mol
Exact Mass536.48
IUPAC Name2-hydroxyhexadecanoyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C34H64O4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33(36)38-34(37)32(35)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,32,35H,3-16,19-31H2,1-2H3/b18-17-
InChIKeyHFBLZNMKSXVTOI-ZCXUNETKSA-N
XLogP10.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.88
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate
CID 174817373
calcium;hydride;2-hydroxypropanoyl (Z)-octadec-9-enoate
CID 174485858
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
octadec-9-enoyl 2-octyl-18-oxooctadecanoate
CID 54445121
[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 87086413
[(Z)-octadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 6432879
octadec-9-enoyl octadec-9-enoate;urea
CID 173452979
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
2-bromopropanoyl octadec-9-enoate
CID 173459100

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyhexadecanoyl (Z)-octadec-9-enoate?
The IUPAC name of 2-hydroxyhexadecanoyl (Z)-octadec-9-enoate (CID 174793668) is 2-hydroxyhexadecanoyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-hydroxyhexadecanoyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-hydroxyhexadecanoyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)C(O)CCCCCCCCCCCCCC.
What is the InChIKey of 2-hydroxyhexadecanoyl (Z)-octadec-9-enoate?
The InChIKey is HFBLZNMKSXVTOI-ZCXUNETKSA-N. The full InChI is InChI=1S/C34H64O4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33(36)38-34(37)32(35)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,32,35H,3-16,19-31H2,1-2H3/b18-17-.
What are the key properties of 2-hydroxyhexadecanoyl (Z)-octadec-9-enoate?
2-hydroxyhexadecanoyl (Z)-octadec-9-enoate has a molecular weight of 536.88 g/mol, XLogP of 10.55, 29 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyhexadecanoyl (Z)-octadec-9-enoate is sourced from PubChem (CID 174793668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).