hexadec-1-enyl 9-methyldecanoate

C27H52O2 — CID 170848733

IUPAChexadec-1-enyl 9-methyldecanoate
SMILESCCCCCCCCCCCCCCC=COC(=O)CCCCCCCC(C)C
InChIInChI=1S/C27H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-29-27(28)24-21-18-16-17-20-23-26(2)3/h22,25-26H,4-21,23-24H2,1-3H3
InChIKeyLKRJTKBLTDZNMD-UHFFFAOYSA-N
MW408.71 g/mol
LogP9.52
Rot. Bonds22

About hexadec-1-enyl 9-methyldecanoate

hexadec-1-enyl 9-methyldecanoate (PubChem CID 170848733) has the molecular formula C27H52O2 and a molecular weight of 408.71 g/mol. Its IUPAC name is hexadec-1-enyl 9-methyldecanoate.

Molecular Properties

Compound Namehexadec-1-enyl 9-methyldecanoate
PubChem CID170848733
Molecular FormulaC27H52O2
Molecular Weight408.71 g/mol
Exact Mass408.40
IUPAC Namehexadec-1-enyl 9-methyldecanoate
SMILESCCCCCCCCCCCCCCC=COC(=O)CCCCCCCC(C)C
InChIInChI=1S/C27H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-29-27(28)24-21-18-16-17-20-23-26(2)3/h22,25-26H,4-21,23-24H2,1-3H3
InChIKeyLKRJTKBLTDZNMD-UHFFFAOYSA-N
XLogP9.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.71
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexadec-1-enyl 9-methyldecanoate?
The IUPAC name of hexadec-1-enyl 9-methyldecanoate (CID 170848733) is hexadec-1-enyl 9-methyldecanoate.
What is the SMILES notation for hexadec-1-enyl 9-methyldecanoate?
The canonical SMILES for hexadec-1-enyl 9-methyldecanoate is CCCCCCCCCCCCCCC=COC(=O)CCCCCCCC(C)C.
What is the InChIKey of hexadec-1-enyl 9-methyldecanoate?
The InChIKey is LKRJTKBLTDZNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-29-27(28)24-21-18-16-17-20-23-26(2)3/h22,25-26H,4-21,23-24H2,1-3H3.
What are the key properties of hexadec-1-enyl 9-methyldecanoate?
hexadec-1-enyl 9-methyldecanoate has a molecular weight of 408.71 g/mol, XLogP of 9.52, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadec-1-enyl 9-methyldecanoate is sourced from PubChem (CID 170848733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).