dimethyl 2-(3-oxo-3-phenylpropyl)propanedioate

C14H16O5 — CID 13380846

IUPACdimethyl 2-(3-oxo-3-phenylpropyl)propanedioate
SMILESCOC(=O)C(CCC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C14H16O5/c1-18-13(16)11(14(17)19-2)8-9-12(15)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyNTKVOFSIQDCBAW-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.61
Rot. Bonds6

About dimethyl 2-(3-oxo-3-phenylpropyl)propanedioate

dimethyl 2-(3-oxo-3-phenylpropyl)propanedioate (PubChem CID 13380846) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is dimethyl 2-(3-oxo-3-phenylpropyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-oxo-3-phenylpropyl)propanedioate
PubChem CID13380846
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Namedimethyl 2-(3-oxo-3-phenylpropyl)propanedioate
SMILESCOC(=O)C(CCC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C14H16O5/c1-18-13(16)11(14(17)19-2)8-9-12(15)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyNTKVOFSIQDCBAW-UHFFFAOYSA-N
XLogP1.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (4-oxo-4-phenylbutyl) carbonate
CID 173003844
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
methyl 2-(hydroxymethyl)-3-oxo-3-phenylpropanoate
CID 54180026
methyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]-2-phenylacetate
CID 11770950
2-methyl-5-oxo-5-phenylpentanoic acid
CID 13462808
4-chloro-1-phenylpentan-1-one
CID 14472970
methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate
CID 86978264
methyl (2R)-2-[(4-oxo-4-phenylbutanoyl)amino]-2-phenylacetate
CID 95288517
3-methoxy-1-phenylpropan-1-one
CID 10942788
4-amino-1,4-diphenylbutan-1-one
CID 116570833
methyl 2-hydrazinyl-4-oxo-4-phenylbutanoate
CID 174431465

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-oxo-3-phenylpropyl)propanedioate?
The IUPAC name of dimethyl 2-(3-oxo-3-phenylpropyl)propanedioate (CID 13380846) is dimethyl 2-(3-oxo-3-phenylpropyl)propanedioate.
What is the SMILES notation for dimethyl 2-(3-oxo-3-phenylpropyl)propanedioate?
The canonical SMILES for dimethyl 2-(3-oxo-3-phenylpropyl)propanedioate is COC(=O)C(CCC(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-(3-oxo-3-phenylpropyl)propanedioate?
The InChIKey is NTKVOFSIQDCBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-18-13(16)11(14(17)19-2)8-9-12(15)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3.
What are the key properties of dimethyl 2-(3-oxo-3-phenylpropyl)propanedioate?
dimethyl 2-(3-oxo-3-phenylpropyl)propanedioate has a molecular weight of 264.28 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-oxo-3-phenylpropyl)propanedioate is sourced from PubChem (CID 13380846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).