2-ethyltridecyl propanoate

C18H36O2 — CID 172787512

IUPAC2-ethyltridecyl propanoate
SMILESCCCCCCCCCCCC(CC)COC(=O)CC
InChIInChI=1S/C18H36O2/c1-4-7-8-9-10-11-12-13-14-15-17(5-2)16-20-18(19)6-3/h17H,4-16H2,1-3H3
InChIKeyPCIAUTAVVPJAHF-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.89
Rot. Bonds14

About 2-ethyltridecyl propanoate

2-ethyltridecyl propanoate (PubChem CID 172787512) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 2-ethyltridecyl propanoate.

Molecular Properties

Compound Name2-ethyltridecyl propanoate
PubChem CID172787512
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name2-ethyltridecyl propanoate
SMILESCCCCCCCCCCCC(CC)COC(=O)CC
InChIInChI=1S/C18H36O2/c1-4-7-8-9-10-11-12-13-14-15-17(5-2)16-20-18(19)6-3/h17H,4-16H2,1-3H3
InChIKeyPCIAUTAVVPJAHF-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethyltridecyl propanoate with MolForge

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

Launch Full Analysis

Related Compounds

2-decyltetradecyl propanoate
CID 160958817
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
2-ethylhexyl 3-hexylundecanoate
CID 23148711
2-ethylhexan-1-ol;2-ethylhexyl propanoate
CID 143702468
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
bis(2-heptylundecyl) 2-hydroxybutanedioate
CID 88811976
bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286

Frequently Asked Questions

What is the IUPAC name of 2-ethyltridecyl propanoate?
The IUPAC name of 2-ethyltridecyl propanoate (CID 172787512) is 2-ethyltridecyl propanoate.
What is the SMILES notation for 2-ethyltridecyl propanoate?
The canonical SMILES for 2-ethyltridecyl propanoate is CCCCCCCCCCCC(CC)COC(=O)CC.
What is the InChIKey of 2-ethyltridecyl propanoate?
The InChIKey is PCIAUTAVVPJAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-4-7-8-9-10-11-12-13-14-15-17(5-2)16-20-18(19)6-3/h17H,4-16H2,1-3H3.
What are the key properties of 2-ethyltridecyl propanoate?
2-ethyltridecyl propanoate has a molecular weight of 284.48 g/mol, XLogP of 5.89, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyltridecyl propanoate is sourced from PubChem (CID 172787512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).