1-carboxyoxypropyl 2-[4-(2-methylpropyl)phenyl]propanoate

C17H24O5 — CID 166563144

IUPAC1-carboxyoxypropyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCCC(OC(=O)O)OC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C17H24O5/c1-5-15(22-17(19)20)21-16(18)12(4)14-8-6-13(7-9-14)10-11(2)3/h6-9,11-12,15H,5,10H2,1-4H3,(H,19,20)
InChIKeyQMVIBXJCKALBJS-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.96
Rot. Bonds7

About 1-carboxyoxypropyl 2-[4-(2-methylpropyl)phenyl]propanoate

1-carboxyoxypropyl 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 166563144) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is 1-carboxyoxypropyl 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name1-carboxyoxypropyl 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID166563144
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name1-carboxyoxypropyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCCC(OC(=O)O)OC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C17H24O5/c1-5-15(22-17(19)20)21-16(18)12(4)14-8-6-13(7-9-14)10-11(2)3/h6-9,11-12,15H,5,10H2,1-4H3,(H,19,20)
InChIKeyQMVIBXJCKALBJS-UHFFFAOYSA-N
XLogP3.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-carboxyoxypropyl 2-[4-(2-methylpropyl)phenyl]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

(1-carboxyoxy-2-methylpropyl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 166563136
benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 166440077
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
1-acetyloxypropan-2-yl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 90141636
3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 129318305
Ibuprofen (sodium)
CID 45052535
CID 175760114
CID 175760114
(2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid
CID 67493555
2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655
octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 15274994
phenylselanyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 141462539
2-(diethylamino)ethyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 135390819

Frequently Asked Questions

What is the IUPAC name of 1-carboxyoxypropyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of 1-carboxyoxypropyl 2-[4-(2-methylpropyl)phenyl]propanoate (CID 166563144) is 1-carboxyoxypropyl 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for 1-carboxyoxypropyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for 1-carboxyoxypropyl 2-[4-(2-methylpropyl)phenyl]propanoate is CCC(OC(=O)O)OC(=O)C(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of 1-carboxyoxypropyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is QMVIBXJCKALBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-5-15(22-17(19)20)21-16(18)12(4)14-8-6-13(7-9-14)10-11(2)3/h6-9,11-12,15H,5,10H2,1-4H3,(H,19,20).
What are the key properties of 1-carboxyoxypropyl 2-[4-(2-methylpropyl)phenyl]propanoate?
1-carboxyoxypropyl 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 308.37 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxyoxypropyl 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 166563144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).