(Z)-9-heptanoyloxyhexacos-15-enoic acid

C33H62O4 — CID 138304803

IUPAC(Z)-9-heptanoyloxyhexacos-15-enoic acid
SMILESCCCCCCCCCC/C=C\CCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCC
InChIInChI=1S/C33H62O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-23-27-31(37-33(36)30-26-8-6-4-2)28-24-21-19-22-25-29-32(34)35/h15-16,31H,3-14,17-30H2,1-2H3,(H,34,35)/b16-15-
InChIKeyYHXBVSYCVYVFSH-NXVVXOECSA-N
MW522.86 g/mol
LogP10.72
Rot. Bonds29

About (Z)-9-heptanoyloxyhexacos-15-enoic acid

(Z)-9-heptanoyloxyhexacos-15-enoic acid (PubChem CID 138304803) has the molecular formula C33H62O4 and a molecular weight of 522.86 g/mol. Its IUPAC name is (Z)-9-heptanoyloxyhexacos-15-enoic acid.

Molecular Properties

Compound Name(Z)-9-heptanoyloxyhexacos-15-enoic acid
PubChem CID138304803
Molecular FormulaC33H62O4
Molecular Weight522.86 g/mol
Exact Mass522.46
IUPAC Name(Z)-9-heptanoyloxyhexacos-15-enoic acid
SMILESCCCCCCCCCC/C=C\CCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCC
InChIInChI=1S/C33H62O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-23-27-31(37-33(36)30-26-8-6-4-2)28-24-21-19-22-25-29-32(34)35/h15-16,31H,3-14,17-30H2,1-2H3,(H,34,35)/b16-15-
InChIKeyYHXBVSYCVYVFSH-NXVVXOECSA-N
XLogP10.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.86
LogP ≤ 510.72
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 (Z)-9-heptanoyloxyhexacos-15-enoic acid?
The IUPAC name of (Z)-9-heptanoyloxyhexacos-15-enoic acid (CID 138304803) is (Z)-9-heptanoyloxyhexacos-15-enoic acid.
What is the SMILES notation for (Z)-9-heptanoyloxyhexacos-15-enoic acid?
The canonical SMILES for (Z)-9-heptanoyloxyhexacos-15-enoic acid is CCCCCCCCCC/C=C\CCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCC.
What is the InChIKey of (Z)-9-heptanoyloxyhexacos-15-enoic acid?
The InChIKey is YHXBVSYCVYVFSH-NXVVXOECSA-N. The full InChI is InChI=1S/C33H62O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-23-27-31(37-33(36)30-26-8-6-4-2)28-24-21-19-22-25-29-32(34)35/h15-16,31H,3-14,17-30H2,1-2H3,(H,34,35)/b16-15-.
What are the key properties of (Z)-9-heptanoyloxyhexacos-15-enoic acid?
(Z)-9-heptanoyloxyhexacos-15-enoic acid has a molecular weight of 522.86 g/mol, XLogP of 10.72, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-9-heptanoyloxyhexacos-15-enoic acid is sourced from PubChem (CID 138304803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).