2-(4-pentoxyphenyl)acetate

C13H17O3- — CID 7009494

IUPAC2-(4-pentoxyphenyl)acetate
SMILESCCCCCOc1ccc(CC(=O)[O-])cc1
InChIInChI=1S/C13H18O3/c1-2-3-4-9-16-12-7-5-11(6-8-12)10-13(14)15/h5-8H,2-4,9-10H2,1H3,(H,14,15)/p-1
InChIKeyYBFOFGQALYZYNQ-UHFFFAOYSA-M
MW221.28 g/mol
LogP1.55
Rot. Bonds7

About 2-(4-pentoxyphenyl)acetate

2-(4-pentoxyphenyl)acetate (PubChem CID 7009494) has the molecular formula C13H17O3- and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-(4-pentoxyphenyl)acetate.

Molecular Properties

Compound Name2-(4-pentoxyphenyl)acetate
PubChem CID7009494
Molecular FormulaC13H17O3-
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name2-(4-pentoxyphenyl)acetate
SMILESCCCCCOc1ccc(CC(=O)[O-])cc1
InChIInChI=1S/C13H18O3/c1-2-3-4-9-16-12-7-5-11(6-8-12)10-13(14)15/h5-8H,2-4,9-10H2,1H3,(H,14,15)/p-1
InChIKeyYBFOFGQALYZYNQ-UHFFFAOYSA-M
XLogP1.55
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-pentoxyphenyl)acetate 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

3-(4-butoxyphenyl)-2-oxopropan-1-olate
CID 58028394
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
4-(4-nonylphenoxy)butanoate
CID 22965467
1-(4-butoxyphenyl)-3-hydroxypropan-2-one
CID 58028393
1-(2-methylprop-2-enyl)-4-pentoxybenzene
CID 146002705
1,4-dipentoxybenzene
CID 18314717
2-[4-(3-methylbutoxy)phenyl]acetate
CID 6947053
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
diphenyl-(4-undecoxyphenyl)sulfanium acetate
CID 162330387
2-[[4-(4-nonoxyphenyl)phenyl]methyl]prop-2-enoic acid
CID 54361687

Frequently Asked Questions

What is the IUPAC name of 2-(4-pentoxyphenyl)acetate?
The IUPAC name of 2-(4-pentoxyphenyl)acetate (CID 7009494) is 2-(4-pentoxyphenyl)acetate.
What is the SMILES notation for 2-(4-pentoxyphenyl)acetate?
The canonical SMILES for 2-(4-pentoxyphenyl)acetate is CCCCCOc1ccc(CC(=O)[O-])cc1.
What is the InChIKey of 2-(4-pentoxyphenyl)acetate?
The InChIKey is YBFOFGQALYZYNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18O3/c1-2-3-4-9-16-12-7-5-11(6-8-12)10-13(14)15/h5-8H,2-4,9-10H2,1H3,(H,14,15)/p-1.
What are the key properties of 2-(4-pentoxyphenyl)acetate?
2-(4-pentoxyphenyl)acetate has a molecular weight of 221.28 g/mol, XLogP of 1.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pentoxyphenyl)acetate is sourced from PubChem (CID 7009494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).