tetradecan-3-yl butanoate

C18H36O2 — CID 551228

IUPACtetradecan-3-yl butanoate
SMILESCCCCCCCCCCCC(CC)OC(=O)CCC
InChIInChI=1S/C18H36O2/c1-4-7-8-9-10-11-12-13-14-16-17(6-3)20-18(19)15-5-2/h17H,4-16H2,1-3H3
InChIKeyCTXGOLUFELQEFJ-UHFFFAOYSA-N
MW284.48 g/mol
LogP6.03
Rot. Bonds14

About tetradecan-3-yl butanoate

tetradecan-3-yl butanoate (PubChem CID 551228) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is tetradecan-3-yl butanoate.

Molecular Properties

Compound Nametetradecan-3-yl butanoate
PubChem CID551228
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Nametetradecan-3-yl butanoate
SMILESCCCCCCCCCCCC(CC)OC(=O)CCC
InChIInChI=1S/C18H36O2/c1-4-7-8-9-10-11-12-13-14-16-17(6-3)20-18(19)15-5-2/h17H,4-16H2,1-3H3
InChIKeyCTXGOLUFELQEFJ-UHFFFAOYSA-N
XLogP6.03
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 ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tetradecan-3-yl butanoate 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

octan-3-yl octanoate
CID 22035452
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
dodecan-3-yl pentadecanoate
CID 54131907
dioctan-3-yl butanedioate
CID 22101652
pentadecan-8-yl butanoate
CID 164875629
diheptan-3-yl nonanedioate
CID 91752130
[(3S)-octan-3-yl] 16-methylheptadecanoate
CID 124579030
7-oxo-7-undecan-3-yloxyheptanoic acid
CID 164591298
12-heptadecanoyloxytetradecanoic acid
CID 133049066
6-nonan-3-yloxy-6-oxohexanoic acid
CID 88691174

Frequently Asked Questions

What is the IUPAC name of tetradecan-3-yl butanoate?
The IUPAC name of tetradecan-3-yl butanoate (CID 551228) is tetradecan-3-yl butanoate.
What is the SMILES notation for tetradecan-3-yl butanoate?
The canonical SMILES for tetradecan-3-yl butanoate is CCCCCCCCCCCC(CC)OC(=O)CCC.
What is the InChIKey of tetradecan-3-yl butanoate?
The InChIKey is CTXGOLUFELQEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-4-7-8-9-10-11-12-13-14-16-17(6-3)20-18(19)15-5-2/h17H,4-16H2,1-3H3.
What are the key properties of tetradecan-3-yl butanoate?
tetradecan-3-yl butanoate has a molecular weight of 284.48 g/mol, XLogP of 6.03, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecan-3-yl butanoate is sourced from PubChem (CID 551228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).