propan-2-yl 2-methyl-4-phenoxybutanoate

C14H20O3 — CID 174931468

IUPACpropan-2-yl 2-methyl-4-phenoxybutanoate
SMILESCC(C)OC(=O)C(C)CCOc1ccccc1
InChIInChI=1S/C14H20O3/c1-11(2)17-14(15)12(3)9-10-16-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyGHICEDJLDCJMDN-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.04
Rot. Bonds6

About propan-2-yl 2-methyl-4-phenoxybutanoate

propan-2-yl 2-methyl-4-phenoxybutanoate (PubChem CID 174931468) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is propan-2-yl 2-methyl-4-phenoxybutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-4-phenoxybutanoate
PubChem CID174931468
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namepropan-2-yl 2-methyl-4-phenoxybutanoate
SMILESCC(C)OC(=O)C(C)CCOc1ccccc1
InChIInChI=1S/C14H20O3/c1-11(2)17-14(15)12(3)9-10-16-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyGHICEDJLDCJMDN-UHFFFAOYSA-N
XLogP3.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze propan-2-yl 2-methyl-4-phenoxybutanoate 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

4-phenoxybutan-2-yl carbamate
CID 175408222
propan-2-yl 4-phenoxybutanoate
CID 71627864
propan-2-yl 2-amino-3-phenoxypropanoate
CID 123209648
methyl (2R)-2-(methylamino)-4-phenoxybutanoate
CID 165124826
1,5-diphenoxypentan-3-ol
CID 5314309
propan-2-yl 2-phenoxyacetate
CID 11367560
2-phenoxyethyl 3-amino-2-methylpropanoate
CID 62671141
2-[(2-methyl-4-phenoxybutanoyl)amino]butanoic acid
CID 119224246
2-phenoxyethyl 2-aminopropanoate
CID 61301873
N-(2-amino-1-cyclopropylethyl)-2-methyl-4-phenoxybutanamide;hydrochloride
CID 119617229
[1-(2-bromophenyl)cyclopropyl] 2-methyl-4-phenoxybutanoate
CID 167852399
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
CID 119413028

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-4-phenoxybutanoate?
The IUPAC name of propan-2-yl 2-methyl-4-phenoxybutanoate (CID 174931468) is propan-2-yl 2-methyl-4-phenoxybutanoate.
What is the SMILES notation for propan-2-yl 2-methyl-4-phenoxybutanoate?
The canonical SMILES for propan-2-yl 2-methyl-4-phenoxybutanoate is CC(C)OC(=O)C(C)CCOc1ccccc1.
What is the InChIKey of propan-2-yl 2-methyl-4-phenoxybutanoate?
The InChIKey is GHICEDJLDCJMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-11(2)17-14(15)12(3)9-10-16-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3.
What are the key properties of propan-2-yl 2-methyl-4-phenoxybutanoate?
propan-2-yl 2-methyl-4-phenoxybutanoate has a molecular weight of 236.31 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methyl-4-phenoxybutanoate is sourced from PubChem (CID 174931468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).