hexadecan-4-yl (12R)-12-hydroxyoctadec-9-enoate

C34H66O3 — CID 91107487

IUPAChexadecan-4-yl (12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCCCCCCCCC(CCC)OC(=O)CCCCCCCC=CC[C@H](O)CCCCCC
InChIInChI=1S/C34H66O3/c1-4-7-9-11-12-13-14-18-21-25-30-33(27-6-3)37-34(36)31-26-22-19-16-15-17-20-24-29-32(35)28-23-10-8-5-2/h20,24,32-33,35H,4-19,21-23,25-31H2,1-3H3/t32-,33?/m1/s1
InChIKeyHZNDETIQFDUUCE-KWRHIPAJSA-N
MW522.90 g/mol
LogP11.02
Rot. Bonds29

About hexadecan-4-yl (12R)-12-hydroxyoctadec-9-enoate

hexadecan-4-yl (12R)-12-hydroxyoctadec-9-enoate (PubChem CID 91107487) has the molecular formula C34H66O3 and a molecular weight of 522.90 g/mol. Its IUPAC name is hexadecan-4-yl (12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Namehexadecan-4-yl (12R)-12-hydroxyoctadec-9-enoate
PubChem CID91107487
Molecular FormulaC34H66O3
Molecular Weight522.90 g/mol
Exact Mass522.50
IUPAC Namehexadecan-4-yl (12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCCCCCCCCC(CCC)OC(=O)CCCCCCCC=CC[C@H](O)CCCCCC
InChIInChI=1S/C34H66O3/c1-4-7-9-11-12-13-14-18-21-25-30-33(27-6-3)37-34(36)31-26-22-19-16-15-17-20-24-29-32(35)28-23-10-8-5-2/h20,24,32-33,35H,4-19,21-23,25-31H2,1-3H3/t32-,33?/m1/s1
InChIKeyHZNDETIQFDUUCE-KWRHIPAJSA-N
XLogP11.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.90
LogP ≤ 511.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

icosan-9-yl 12-hydroxyoctadec-9-enoate
CID 71340306
(Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid
CID 87208261
(Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 87110525
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
[2-[(E,12S)-12-hydroxyoctadec-9-enoyl]oxy-3-[(E,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E,12R)-12-hydroxyoctadec-9-enoate
CID 162856855
19-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134743742
octadec-16-en-4-yl octadecanoate
CID 57012323
[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 87086413
[(Z)-octadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 6432879
(6-dec-1-en-4-yloxy-6-oxohexyl) (Z)-12-hydroxyoctadec-9-enoate
CID 59048115
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
1-methoxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87479246

Frequently Asked Questions

What is the IUPAC name of hexadecan-4-yl (12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of hexadecan-4-yl (12R)-12-hydroxyoctadec-9-enoate (CID 91107487) is hexadecan-4-yl (12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for hexadecan-4-yl (12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for hexadecan-4-yl (12R)-12-hydroxyoctadec-9-enoate is CCCCCCCCCCCCC(CCC)OC(=O)CCCCCCCC=CC[C@H](O)CCCCCC.
What is the InChIKey of hexadecan-4-yl (12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is HZNDETIQFDUUCE-KWRHIPAJSA-N. The full InChI is InChI=1S/C34H66O3/c1-4-7-9-11-12-13-14-18-21-25-30-33(27-6-3)37-34(36)31-26-22-19-16-15-17-20-24-29-32(35)28-23-10-8-5-2/h20,24,32-33,35H,4-19,21-23,25-31H2,1-3H3/t32-,33?/m1/s1.
What are the key properties of hexadecan-4-yl (12R)-12-hydroxyoctadec-9-enoate?
hexadecan-4-yl (12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 522.90 g/mol, XLogP of 11.02, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-4-yl (12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 91107487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).