dipropyl 2-(3-methylbutyl)-2-phenylpropanedioate

C20H30O4 — CID 118088374

IUPACdipropyl 2-(3-methylbutyl)-2-phenylpropanedioate
SMILESCCCOC(=O)C(CCC(C)C)(C(=O)OCCC)c1ccccc1
InChIInChI=1S/C20H30O4/c1-5-14-23-18(21)20(13-12-16(3)4,19(22)24-15-6-2)17-10-8-7-9-11-17/h7-11,16H,5-6,12-15H2,1-4H3
InChIKeyGXBZUYGPWLFKQT-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.27
Rot. Bonds10

About dipropyl 2-(3-methylbutyl)-2-phenylpropanedioate

dipropyl 2-(3-methylbutyl)-2-phenylpropanedioate (PubChem CID 118088374) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is dipropyl 2-(3-methylbutyl)-2-phenylpropanedioate.

Molecular Properties

Compound Namedipropyl 2-(3-methylbutyl)-2-phenylpropanedioate
PubChem CID118088374
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Namedipropyl 2-(3-methylbutyl)-2-phenylpropanedioate
SMILESCCCOC(=O)C(CCC(C)C)(C(=O)OCCC)c1ccccc1
InChIInChI=1S/C20H30O4/c1-5-14-23-18(21)20(13-12-16(3)4,19(22)24-15-6-2)17-10-8-7-9-11-17/h7-11,16H,5-6,12-15H2,1-4H3
InChIKeyGXBZUYGPWLFKQT-UHFFFAOYSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dipropyl 2-(3-methylbutyl)-2-phenylpropanedioate 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

bis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate
CID 118088367
dipropyl 2-(3-methylbutyl)-2-propan-2-ylpropanedioate
CID 23073622
bis(2-methylpropyl) 2-(2-methylpropyl)-2-phenylpropanedioate
CID 118088533
dipentyl 2-benzyl-2-(3-methylbutyl)propanedioate
CID 141391876
3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate
CID 175174743
5-methyl-2,2-diphenylhexanamide;hydrochloride
CID 175870176
dibutyl 2-phenyl-2-propan-2-ylpropanedioate
CID 118088461
hydroxy-oxo-(1-oxo-2-phenyl-1-propoxypropan-2-yl)phosphanium
CID 70150123
3-O-benzyl 1-O-(3-methylbutyl) 2,2-diphenylpropanedioate
CID 174949009
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
1-O-(3-methylbutyl) 3-O-phenyl 2,2-dipentylpropanedioate
CID 175364356
ethyl 3-chloro-6-methyl-3-phenylheptanoate
CID 57008076

Frequently Asked Questions

What is the IUPAC name of dipropyl 2-(3-methylbutyl)-2-phenylpropanedioate?
The IUPAC name of dipropyl 2-(3-methylbutyl)-2-phenylpropanedioate (CID 118088374) is dipropyl 2-(3-methylbutyl)-2-phenylpropanedioate.
What is the SMILES notation for dipropyl 2-(3-methylbutyl)-2-phenylpropanedioate?
The canonical SMILES for dipropyl 2-(3-methylbutyl)-2-phenylpropanedioate is CCCOC(=O)C(CCC(C)C)(C(=O)OCCC)c1ccccc1.
What is the InChIKey of dipropyl 2-(3-methylbutyl)-2-phenylpropanedioate?
The InChIKey is GXBZUYGPWLFKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-5-14-23-18(21)20(13-12-16(3)4,19(22)24-15-6-2)17-10-8-7-9-11-17/h7-11,16H,5-6,12-15H2,1-4H3.
What are the key properties of dipropyl 2-(3-methylbutyl)-2-phenylpropanedioate?
dipropyl 2-(3-methylbutyl)-2-phenylpropanedioate has a molecular weight of 334.46 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2-(3-methylbutyl)-2-phenylpropanedioate is sourced from PubChem (CID 118088374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).