12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid

C35H66O4 — CID 134770292

IUPAC12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid
SMILESCCCCCC/C=C\CCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
InChIInChI=1S/C35H66O4/c1-3-5-7-9-10-11-12-13-14-15-16-21-24-28-32-35(38)39-33(29-25-8-6-4-2)30-26-22-19-17-18-20-23-27-31-34(36)37/h11-12,33H,3-10,13-32H2,1-2H3,(H,36,37)/b12-11-
InChIKeyUHNJJKVQBMOSNX-QXMHVHEDSA-N
MW550.91 g/mol
LogP11.50
Rot. Bonds31

About 12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid

12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid (PubChem CID 134770292) has the molecular formula C35H66O4 and a molecular weight of 550.91 g/mol. Its IUPAC name is 12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid.

Molecular Properties

Compound Name12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid
PubChem CID134770292
Molecular FormulaC35H66O4
Molecular Weight550.91 g/mol
Exact Mass550.50
IUPAC Name12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid
SMILESCCCCCC/C=C\CCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
InChIInChI=1S/C35H66O4/c1-3-5-7-9-10-11-12-13-14-15-16-21-24-28-32-35(38)39-33(29-25-8-6-4-2)30-26-22-19-17-18-20-23-27-31-34(36)37/h11-12,33H,3-10,13-32H2,1-2H3,(H,36,37)/b12-11-
InChIKeyUHNJJKVQBMOSNX-QXMHVHEDSA-N
XLogP11.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.91
LogP ≤ 511.50
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
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
(Z)-9-octadecanoyloxyhexacos-15-enoic acid
CID 138116530

Frequently Asked Questions

What is the IUPAC name of 12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid?
The IUPAC name of 12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid (CID 134770292) is 12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid.
What is the SMILES notation for 12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid?
The canonical SMILES for 12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid is CCCCCC/C=C\CCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid?
The InChIKey is UHNJJKVQBMOSNX-QXMHVHEDSA-N. The full InChI is InChI=1S/C35H66O4/c1-3-5-7-9-10-11-12-13-14-15-16-21-24-28-32-35(38)39-33(29-25-8-6-4-2)30-26-22-19-17-18-20-23-27-31-34(36)37/h11-12,33H,3-10,13-32H2,1-2H3,(H,36,37)/b12-11-.
What are the key properties of 12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid?
12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid has a molecular weight of 550.91 g/mol, XLogP of 11.50, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid is sourced from PubChem (CID 134770292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).