2-hexyldecyl (Z)-octadec-9-enoate

C34H66O2 — CID 6433037

IUPAC2-hexyldecyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C34H66O2/c1-4-7-10-13-15-16-17-18-19-20-21-22-23-25-28-31-34(35)36-32-33(29-26-12-9-6-3)30-27-24-14-11-8-5-2/h18-19,33H,4-17,20-32H2,1-3H3/b19-18-
InChIKeyCKGLIVPMTMQFHL-HNENSFHCSA-N
MW506.90 g/mol
LogP11.90
Rot. Bonds29

About 2-hexyldecyl (Z)-octadec-9-enoate

2-hexyldecyl (Z)-octadec-9-enoate (PubChem CID 6433037) has the molecular formula C34H66O2 and a molecular weight of 506.90 g/mol. Its IUPAC name is 2-hexyldecyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-hexyldecyl (Z)-octadec-9-enoate
PubChem CID6433037
Molecular FormulaC34H66O2
Molecular Weight506.90 g/mol
Exact Mass506.51
IUPAC Name2-hexyldecyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C34H66O2/c1-4-7-10-13-15-16-17-18-19-20-21-22-23-25-28-31-34(35)36-32-33(29-26-12-9-6-3)30-27-24-14-11-8-5-2/h18-19,33H,4-17,20-32H2,1-3H3/b19-18-
InChIKeyCKGLIVPMTMQFHL-HNENSFHCSA-N
XLogP11.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.90
LogP ≤ 511.90
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 2-hexyldecyl (Z)-octadec-9-enoate?
The IUPAC name of 2-hexyldecyl (Z)-octadec-9-enoate (CID 6433037) is 2-hexyldecyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-hexyldecyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-hexyldecyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of 2-hexyldecyl (Z)-octadec-9-enoate?
The InChIKey is CKGLIVPMTMQFHL-HNENSFHCSA-N. The full InChI is InChI=1S/C34H66O2/c1-4-7-10-13-15-16-17-18-19-20-21-22-23-25-28-31-34(35)36-32-33(29-26-12-9-6-3)30-27-24-14-11-8-5-2/h18-19,33H,4-17,20-32H2,1-3H3/b19-18-.
What are the key properties of 2-hexyldecyl (Z)-octadec-9-enoate?
2-hexyldecyl (Z)-octadec-9-enoate has a molecular weight of 506.90 g/mol, XLogP of 11.90, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl (Z)-octadec-9-enoate is sourced from PubChem (CID 6433037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).