7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid

C33H62O4 — CID 134720726

IUPAC7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCC)CCCCCC(=O)O
InChIInChI=1S/C33H62O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-26-30-33(36)37-31(27-23-20-10-8-6-4-2)28-24-22-25-29-32(34)35/h14-15,31H,3-13,16-30H2,1-2H3,(H,34,35)/b15-14-
InChIKeyBFEFDKVXHRGIEI-PFONDFGASA-N
MW522.86 g/mol
LogP10.72
Rot. Bonds29

About 7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid

7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid (PubChem CID 134720726) has the molecular formula C33H62O4 and a molecular weight of 522.86 g/mol. Its IUPAC name is 7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid.

Molecular Properties

Compound Name7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid
PubChem CID134720726
Molecular FormulaC33H62O4
Molecular Weight522.86 g/mol
Exact Mass522.46
IUPAC Name7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCC)CCCCCC(=O)O
InChIInChI=1S/C33H62O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-26-30-33(36)37-31(27-23-20-10-8-6-4-2)28-24-22-25-29-32(34)35/h14-15,31H,3-13,16-30H2,1-2H3,(H,34,35)/b15-14-
InChIKeyBFEFDKVXHRGIEI-PFONDFGASA-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 7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid?
The IUPAC name of 7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid (CID 134720726) is 7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid.
What is the SMILES notation for 7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid?
The canonical SMILES for 7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCC)CCCCCC(=O)O.
What is the InChIKey of 7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid?
The InChIKey is BFEFDKVXHRGIEI-PFONDFGASA-N. The full InChI is InChI=1S/C33H62O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-26-30-33(36)37-31(27-23-20-10-8-6-4-2)28-24-22-25-29-32(34)35/h14-15,31H,3-13,16-30H2,1-2H3,(H,34,35)/b15-14-.
What are the key properties of 7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid?
7-[(Z)-octadec-9-enoyl]oxypentadecanoic 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 7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid is sourced from PubChem (CID 134720726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).