dimethyl 2-phenyl-2-propan-2-ylpropanedioate

C14H18O4 — CID 142728088

IUPACdimethyl 2-phenyl-2-propan-2-ylpropanedioate
SMILESCOC(=O)C(C(=O)OC)(c1ccccc1)C(C)C
InChIInChI=1S/C14H18O4/c1-10(2)14(12(15)17-3,13(16)18-4)11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyXDJKDAMPIWLCEI-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.93
Rot. Bonds4

About dimethyl 2-phenyl-2-propan-2-ylpropanedioate

dimethyl 2-phenyl-2-propan-2-ylpropanedioate (PubChem CID 142728088) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is dimethyl 2-phenyl-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-phenyl-2-propan-2-ylpropanedioate
PubChem CID142728088
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namedimethyl 2-phenyl-2-propan-2-ylpropanedioate
SMILESCOC(=O)C(C(=O)OC)(c1ccccc1)C(C)C
InChIInChI=1S/C14H18O4/c1-10(2)14(12(15)17-3,13(16)18-4)11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyXDJKDAMPIWLCEI-UHFFFAOYSA-N
XLogP1.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 2-phenyl-2-propan-2-ylpropanedioate 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

methyl 3-methyl-2-phenyl-2-silylbutanoate
CID 174683838
dibutyl 2-phenyl-2-propan-2-ylpropanedioate
CID 118088461
lithium;sodium;hydride;2-phenyl-2-propan-2-ylpropanedioic acid
CID 174968652
potassium;sodium;2-phenyl-2-propan-2-ylpropanedioate
CID 139411731
methyl 2-cyano-3-methyl-2-phenylbutanoate
CID 141339587
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 15384695
methyl (2S,3S)-3-chloro-2-hydroxy-4-methyl-2-phenylpentanoate
CID 101164311
methyl (2R)-2-amino-4-methyl-2-phenylpentanoate
CID 142371197
methyl 2-phenyl-2-(propan-2-ylamino)butanoate
CID 60786838
(2R)-2-amino-3-methoxy-3-oxo-2-phenylpropanoic acid
CID 66823925

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-phenyl-2-propan-2-ylpropanedioate?
The IUPAC name of dimethyl 2-phenyl-2-propan-2-ylpropanedioate (CID 142728088) is dimethyl 2-phenyl-2-propan-2-ylpropanedioate.
What is the SMILES notation for dimethyl 2-phenyl-2-propan-2-ylpropanedioate?
The canonical SMILES for dimethyl 2-phenyl-2-propan-2-ylpropanedioate is COC(=O)C(C(=O)OC)(c1ccccc1)C(C)C.
What is the InChIKey of dimethyl 2-phenyl-2-propan-2-ylpropanedioate?
The InChIKey is XDJKDAMPIWLCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-10(2)14(12(15)17-3,13(16)18-4)11-8-6-5-7-9-11/h5-10H,1-4H3.
What are the key properties of dimethyl 2-phenyl-2-propan-2-ylpropanedioate?
dimethyl 2-phenyl-2-propan-2-ylpropanedioate has a molecular weight of 250.29 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-phenyl-2-propan-2-ylpropanedioate is sourced from PubChem (CID 142728088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).