9-[(Z)-pentadec-9-enoyl]oxyheptadecanoic acid

C32H60O4 — CID 138127603

IUPAC9-[(Z)-pentadec-9-enoyl]oxyheptadecanoic acid
SMILESCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C32H60O4/c1-3-5-7-9-11-12-13-14-15-16-21-25-29-32(35)36-30(26-22-18-10-8-6-4-2)27-23-19-17-20-24-28-31(33)34/h11-12,30H,3-10,13-29H2,1-2H3,(H,33,34)/b12-11-
InChIKeyBKWFUEZTHPEYIQ-QXMHVHEDSA-N
MW508.83 g/mol
LogP10.33
Rot. Bonds28

About 9-[(Z)-pentadec-9-enoyl]oxyheptadecanoic acid

9-[(Z)-pentadec-9-enoyl]oxyheptadecanoic acid (PubChem CID 138127603) has the molecular formula C32H60O4 and a molecular weight of 508.83 g/mol. Its IUPAC name is 9-[(Z)-pentadec-9-enoyl]oxyheptadecanoic acid.

Molecular Properties

Compound Name9-[(Z)-pentadec-9-enoyl]oxyheptadecanoic acid
PubChem CID138127603
Molecular FormulaC32H60O4
Molecular Weight508.83 g/mol
Exact Mass508.45
IUPAC Name9-[(Z)-pentadec-9-enoyl]oxyheptadecanoic acid
SMILESCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C32H60O4/c1-3-5-7-9-11-12-13-14-15-16-21-25-29-32(35)36-30(26-22-18-10-8-6-4-2)27-23-19-17-20-24-28-31(33)34/h11-12,30H,3-10,13-29H2,1-2H3,(H,33,34)/b12-11-
InChIKeyBKWFUEZTHPEYIQ-QXMHVHEDSA-N
XLogP10.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 510.33
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

(Z)-9-heptadecanoyloxyhexacos-15-enoic acid
CID 138158627
6-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134730265
14-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134726345
12-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134743453
9-[(Z)-octadec-9-enoyl]oxydocosanoic acid
CID 134764498
7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid
CID 138142268
9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134731283
13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid
CID 134749410
12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid
CID 134770292
17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134759185
10-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134732553
6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid
CID 134743447

Frequently Asked Questions

What is the IUPAC name of 9-[(Z)-pentadec-9-enoyl]oxyheptadecanoic acid?
The IUPAC name of 9-[(Z)-pentadec-9-enoyl]oxyheptadecanoic acid (CID 138127603) is 9-[(Z)-pentadec-9-enoyl]oxyheptadecanoic acid.
What is the SMILES notation for 9-[(Z)-pentadec-9-enoyl]oxyheptadecanoic acid?
The canonical SMILES for 9-[(Z)-pentadec-9-enoyl]oxyheptadecanoic acid is CCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of 9-[(Z)-pentadec-9-enoyl]oxyheptadecanoic acid?
The InChIKey is BKWFUEZTHPEYIQ-QXMHVHEDSA-N. The full InChI is InChI=1S/C32H60O4/c1-3-5-7-9-11-12-13-14-15-16-21-25-29-32(35)36-30(26-22-18-10-8-6-4-2)27-23-19-17-20-24-28-31(33)34/h11-12,30H,3-10,13-29H2,1-2H3,(H,33,34)/b12-11-.
What are the key properties of 9-[(Z)-pentadec-9-enoyl]oxyheptadecanoic acid?
9-[(Z)-pentadec-9-enoyl]oxyheptadecanoic acid has a molecular weight of 508.83 g/mol, XLogP of 10.33, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(Z)-pentadec-9-enoyl]oxyheptadecanoic acid is sourced from PubChem (CID 138127603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).