2-carboxyoxyethyl butanoate

C7H12O5 — CID 140975603

IUPAC2-carboxyoxyethyl butanoate
SMILESCCCC(=O)OCCOC(=O)O
InChIInChI=1S/C7H12O5/c1-2-3-6(8)11-4-5-12-7(9)10/h2-5H2,1H3,(H,9,10)
InChIKeyOLDAUCWWHICYRR-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.02
Rot. Bonds5

About 2-carboxyoxyethyl butanoate

2-carboxyoxyethyl butanoate (PubChem CID 140975603) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is 2-carboxyoxyethyl butanoate.

Molecular Properties

Compound Name2-carboxyoxyethyl butanoate
PubChem CID140975603
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name2-carboxyoxyethyl butanoate
SMILESCCCC(=O)OCCOC(=O)O
InChIInChI=1S/C7H12O5/c1-2-3-6(8)11-4-5-12-7(9)10/h2-5H2,1H3,(H,9,10)
InChIKeyOLDAUCWWHICYRR-UHFFFAOYSA-N
XLogP1.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-carboxyoxyethyl 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

2-butanoyloxyethyl butanoate;methane
CID 161018761
methane;propyl butanoate
CID 157187060
3-butanoyloxypropanoic acid;ethane
CID 159299960
pentyl butanoate
CID 10890
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326
2-(2-butanoyloxyethoxy)ethyl pentanoate
CID 90142854
[2-(2-butanoyloxyethoxy)-2-oxoethyl]-diethylsulfanium
CID 58780124
5-butanoyloxypentanoic acid
CID 54166172
pentadecyl butanoate
CID 560582
CID 161369205
CID 161369205
2-methoxyethyl butanoate;tris(prop-1-ene)
CID 173481556
butane;2-[2-(2-hydroxyethoxy)ethoxy]ethyl butanoate
CID 88656845

Frequently Asked Questions

What is the IUPAC name of 2-carboxyoxyethyl butanoate?
The IUPAC name of 2-carboxyoxyethyl butanoate (CID 140975603) is 2-carboxyoxyethyl butanoate.
What is the SMILES notation for 2-carboxyoxyethyl butanoate?
The canonical SMILES for 2-carboxyoxyethyl butanoate is CCCC(=O)OCCOC(=O)O.
What is the InChIKey of 2-carboxyoxyethyl butanoate?
The InChIKey is OLDAUCWWHICYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5/c1-2-3-6(8)11-4-5-12-7(9)10/h2-5H2,1H3,(H,9,10).
What are the key properties of 2-carboxyoxyethyl butanoate?
2-carboxyoxyethyl butanoate has a molecular weight of 176.17 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyoxyethyl butanoate is sourced from PubChem (CID 140975603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).