ethyl 14-hydroxy-15-methylhexadec-15-enoate

C19H36O3 — CID 551495

IUPACethyl 14-hydroxy-15-methylhexadec-15-enoate
SMILESC=C(C)C(O)CCCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C19H36O3/c1-4-22-19(21)16-14-12-10-8-6-5-7-9-11-13-15-18(20)17(2)3/h18,20H,2,4-16H2,1,3H3
InChIKeyOYJVUWAAUOMDRL-UHFFFAOYSA-N
MW312.49 g/mol
LogP5.17
Rot. Bonds15

About ethyl 14-hydroxy-15-methylhexadec-15-enoate

ethyl 14-hydroxy-15-methylhexadec-15-enoate (PubChem CID 551495) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is ethyl 14-hydroxy-15-methylhexadec-15-enoate.

Molecular Properties

Compound Nameethyl 14-hydroxy-15-methylhexadec-15-enoate
PubChem CID551495
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Nameethyl 14-hydroxy-15-methylhexadec-15-enoate
SMILESC=C(C)C(O)CCCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C19H36O3/c1-4-22-19(21)16-14-12-10-8-6-5-7-9-11-13-15-18(20)17(2)3/h18,20H,2,4-16H2,1,3H3
InChIKeyOYJVUWAAUOMDRL-UHFFFAOYSA-N
XLogP5.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 55.17
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'}

Analyze ethyl 14-hydroxy-15-methylhexadec-15-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 14-hydroxy-15-methylhexadec-15-enoate?
The IUPAC name of ethyl 14-hydroxy-15-methylhexadec-15-enoate (CID 551495) is ethyl 14-hydroxy-15-methylhexadec-15-enoate.
What is the SMILES notation for ethyl 14-hydroxy-15-methylhexadec-15-enoate?
The canonical SMILES for ethyl 14-hydroxy-15-methylhexadec-15-enoate is C=C(C)C(O)CCCCCCCCCCCCC(=O)OCC.
What is the InChIKey of ethyl 14-hydroxy-15-methylhexadec-15-enoate?
The InChIKey is OYJVUWAAUOMDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3/c1-4-22-19(21)16-14-12-10-8-6-5-7-9-11-13-15-18(20)17(2)3/h18,20H,2,4-16H2,1,3H3.
What are the key properties of ethyl 14-hydroxy-15-methylhexadec-15-enoate?
ethyl 14-hydroxy-15-methylhexadec-15-enoate has a molecular weight of 312.49 g/mol, XLogP of 5.17, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 14-hydroxy-15-methylhexadec-15-enoate is sourced from PubChem (CID 551495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).