(Z)-9-heptanoyloxydocos-13-enoic acid

C29H54O4 — CID 138163733

IUPAC(Z)-9-heptanoyloxydocos-13-enoic acid
SMILESCCCCCCCC/C=C\CCCC(CCCCCCCC(=O)O)OC(=O)CCCCCC
InChIInChI=1S/C29H54O4/c1-3-5-7-9-10-11-12-13-14-16-19-23-27(33-29(32)26-22-8-6-4-2)24-20-17-15-18-21-25-28(30)31/h13-14,27H,3-12,15-26H2,1-2H3,(H,30,31)/b14-13-
InChIKeyGSPOAPYCPYJUOQ-YPKPFQOOSA-N
MW466.75 g/mol
LogP9.16
Rot. Bonds25

About (Z)-9-heptanoyloxydocos-13-enoic acid

(Z)-9-heptanoyloxydocos-13-enoic acid (PubChem CID 138163733) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is (Z)-9-heptanoyloxydocos-13-enoic acid.

Molecular Properties

Compound Name(Z)-9-heptanoyloxydocos-13-enoic acid
PubChem CID138163733
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name(Z)-9-heptanoyloxydocos-13-enoic acid
SMILESCCCCCCCC/C=C\CCCC(CCCCCCCC(=O)O)OC(=O)CCCCCC
InChIInChI=1S/C29H54O4/c1-3-5-7-9-10-11-12-13-14-16-19-23-27(33-29(32)26-22-8-6-4-2)24-20-17-15-18-21-25-28(30)31/h13-14,27H,3-12,15-26H2,1-2H3,(H,30,31)/b14-13-
InChIKeyGSPOAPYCPYJUOQ-YPKPFQOOSA-N
XLogP9.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 59.16
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-hexanoyloxytetracos-13-enoic acid
CID 138177130
(Z)-9-[(Z)-tetradec-9-enoyl]oxydocos-13-enoic acid
CID 138268282
(Z)-9-[(Z)-tridec-9-enoyl]oxydocos-13-enoic acid
CID 138176538
9-[(Z)-octadec-9-enoyl]oxydocosanoic acid
CID 134764498
7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid
CID 138142268
(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)-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

Frequently Asked Questions

What is the IUPAC name of (Z)-9-heptanoyloxydocos-13-enoic acid?
The IUPAC name of (Z)-9-heptanoyloxydocos-13-enoic acid (CID 138163733) is (Z)-9-heptanoyloxydocos-13-enoic acid.
What is the SMILES notation for (Z)-9-heptanoyloxydocos-13-enoic acid?
The canonical SMILES for (Z)-9-heptanoyloxydocos-13-enoic acid is CCCCCCCC/C=C\CCCC(CCCCCCCC(=O)O)OC(=O)CCCCCC.
What is the InChIKey of (Z)-9-heptanoyloxydocos-13-enoic acid?
The InChIKey is GSPOAPYCPYJUOQ-YPKPFQOOSA-N. The full InChI is InChI=1S/C29H54O4/c1-3-5-7-9-10-11-12-13-14-16-19-23-27(33-29(32)26-22-8-6-4-2)24-20-17-15-18-21-25-28(30)31/h13-14,27H,3-12,15-26H2,1-2H3,(H,30,31)/b14-13-.
What are the key properties of (Z)-9-heptanoyloxydocos-13-enoic acid?
(Z)-9-heptanoyloxydocos-13-enoic acid has a molecular weight of 466.75 g/mol, XLogP of 9.16, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-9-heptanoyloxydocos-13-enoic acid is sourced from PubChem (CID 138163733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).