decyl (Z)-octadec-9-enoate

C28H54O2 — CID 5363234

IUPACdecyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCC
InChIInChI=1S/C28H54O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27-25-23-21-12-10-8-6-4-2/h15-16H,3-14,17-27H2,1-2H3/b16-15-
InChIKeySASYSVUEVMOWPL-NXVVXOECSA-N
MW422.74 g/mol
LogP9.71
Rot. Bonds24

About decyl (Z)-octadec-9-enoate

decyl (Z)-octadec-9-enoate (PubChem CID 5363234) has the molecular formula C28H54O2 and a molecular weight of 422.74 g/mol. Its IUPAC name is decyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Namedecyl (Z)-octadec-9-enoate
PubChem CID5363234
Molecular FormulaC28H54O2
Molecular Weight422.74 g/mol
Exact Mass422.41
IUPAC Namedecyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCC
InChIInChI=1S/C28H54O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27-25-23-21-12-10-8-6-4-2/h15-16H,3-14,17-27H2,1-2H3/b16-15-
InChIKeySASYSVUEVMOWPL-NXVVXOECSA-N
XLogP9.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of decyl (Z)-octadec-9-enoate?
The IUPAC name of decyl (Z)-octadec-9-enoate (CID 5363234) is decyl (Z)-octadec-9-enoate.
What is the SMILES notation for decyl (Z)-octadec-9-enoate?
The canonical SMILES for decyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCC.
What is the InChIKey of decyl (Z)-octadec-9-enoate?
The InChIKey is SASYSVUEVMOWPL-NXVVXOECSA-N. The full InChI is InChI=1S/C28H54O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27-25-23-21-12-10-8-6-4-2/h15-16H,3-14,17-27H2,1-2H3/b16-15-.
What are the key properties of decyl (Z)-octadec-9-enoate?
decyl (Z)-octadec-9-enoate has a molecular weight of 422.74 g/mol, XLogP of 9.71, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (Z)-octadec-9-enoate is sourced from PubChem (CID 5363234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).