2-octoxyethyl 4-butylbenzoate

C21H34O3 — CID 140608616

IUPAC2-octoxyethyl 4-butylbenzoate
SMILESCCCCCCCCOCCOC(=O)c1ccc(CCCC)cc1
InChIInChI=1S/C21H34O3/c1-3-5-7-8-9-10-16-23-17-18-24-21(22)20-14-12-19(13-15-20)11-6-4-2/h12-15H,3-11,16-18H2,1-2H3
InChIKeyPYYQFHDTFOLDGW-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.56
Rot. Bonds14

About 2-octoxyethyl 4-butylbenzoate

2-octoxyethyl 4-butylbenzoate (PubChem CID 140608616) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 2-octoxyethyl 4-butylbenzoate.

Molecular Properties

Compound Name2-octoxyethyl 4-butylbenzoate
PubChem CID140608616
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name2-octoxyethyl 4-butylbenzoate
SMILESCCCCCCCCOCCOC(=O)c1ccc(CCCC)cc1
InChIInChI=1S/C21H34O3/c1-3-5-7-8-9-10-16-23-17-18-24-21(22)20-14-12-19(13-15-20)11-6-4-2/h12-15H,3-11,16-18H2,1-2H3
InChIKeyPYYQFHDTFOLDGW-UHFFFAOYSA-N
XLogP5.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-octoxyethyl 4-butylbenzoate 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-hexoxyethyl 4-butylbenzoate
CID 140608518
hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
octyl 4-butylbenzoate
CID 518663
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631965
2-[2-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631984
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
2-nonoxyethyl benzoate
CID 140608587
2-decoxyethyl 3-butylbenzoate
CID 140608717
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658

Frequently Asked Questions

What is the IUPAC name of 2-octoxyethyl 4-butylbenzoate?
The IUPAC name of 2-octoxyethyl 4-butylbenzoate (CID 140608616) is 2-octoxyethyl 4-butylbenzoate.
What is the SMILES notation for 2-octoxyethyl 4-butylbenzoate?
The canonical SMILES for 2-octoxyethyl 4-butylbenzoate is CCCCCCCCOCCOC(=O)c1ccc(CCCC)cc1.
What is the InChIKey of 2-octoxyethyl 4-butylbenzoate?
The InChIKey is PYYQFHDTFOLDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-3-5-7-8-9-10-16-23-17-18-24-21(22)20-14-12-19(13-15-20)11-6-4-2/h12-15H,3-11,16-18H2,1-2H3.
What are the key properties of 2-octoxyethyl 4-butylbenzoate?
2-octoxyethyl 4-butylbenzoate has a molecular weight of 334.50 g/mol, XLogP of 5.56, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octoxyethyl 4-butylbenzoate is sourced from PubChem (CID 140608616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).