hexadecyl (Z)-octadec-9-enoate

C34H66O2 — CID 5377655

IUPAChexadecyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C34H66O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-33H2,1-2H3/b19-17-
InChIKeyJYTMDBGMUIAIQH-ZPHPHTNESA-N
MW506.90 g/mol
LogP12.05
Rot. Bonds30

About hexadecyl (Z)-octadec-9-enoate

hexadecyl (Z)-octadec-9-enoate (PubChem CID 5377655) has the molecular formula C34H66O2 and a molecular weight of 506.90 g/mol. Its IUPAC name is hexadecyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Namehexadecyl (Z)-octadec-9-enoate
PubChem CID5377655
Molecular FormulaC34H66O2
Molecular Weight506.90 g/mol
Exact Mass506.51
IUPAC Namehexadecyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C34H66O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-33H2,1-2H3/b19-17-
InChIKeyJYTMDBGMUIAIQH-ZPHPHTNESA-N
XLogP12.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.90
LogP ≤ 512.05
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 hexadecyl (Z)-octadec-9-enoate?
The IUPAC name of hexadecyl (Z)-octadec-9-enoate (CID 5377655) is hexadecyl (Z)-octadec-9-enoate.
What is the SMILES notation for hexadecyl (Z)-octadec-9-enoate?
The canonical SMILES for hexadecyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl (Z)-octadec-9-enoate?
The InChIKey is JYTMDBGMUIAIQH-ZPHPHTNESA-N. The full InChI is InChI=1S/C34H66O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-33H2,1-2H3/b19-17-.
What are the key properties of hexadecyl (Z)-octadec-9-enoate?
hexadecyl (Z)-octadec-9-enoate has a molecular weight of 506.90 g/mol, XLogP of 12.05, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl (Z)-octadec-9-enoate is sourced from PubChem (CID 5377655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).