diphenyl 2-methylbutanedioate

C17H16O4 — CID 19419895

IUPACdiphenyl 2-methylbutanedioate
SMILESCC(CC(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C17H16O4/c1-13(17(19)21-15-10-6-3-7-11-15)12-16(18)20-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3
InChIKeySRCWBAZVUBMHFG-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.22
Rot. Bonds5

About diphenyl 2-methylbutanedioate

diphenyl 2-methylbutanedioate (PubChem CID 19419895) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is diphenyl 2-methylbutanedioate.

Molecular Properties

Compound Namediphenyl 2-methylbutanedioate
PubChem CID19419895
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Namediphenyl 2-methylbutanedioate
SMILESCC(CC(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C17H16O4/c1-13(17(19)21-15-10-6-3-7-11-15)12-16(18)20-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3
InChIKeySRCWBAZVUBMHFG-UHFFFAOYSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 3-hydroxybutanoate
CID 15128113
bis(4-butoxyphenyl) 2-methylbutanedioate
CID 139759305
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
4-oxo-4-phenoxy-2-phenylbutanoic acid
CID 70447338
phenyl 3,5-dimethylheptanoate
CID 142632376
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
(2R,3S)-2,3-bis(phenoxycarbonyl)butanedioic acid
CID 1268149
phenyl propanoate
CID 161258381
phenyl (3S)-3-hydroxyhexanoate
CID 15933496
phenyl (3S)-3-benzylsulfanylbutanoate
CID 135044856
phenyl (2S)-2-methoxypropanoate
CID 12621314
phenyl 2-hydroxy-3-methylbutanoate
CID 21199267

Frequently Asked Questions

What is the IUPAC name of diphenyl 2-methylbutanedioate?
The IUPAC name of diphenyl 2-methylbutanedioate (CID 19419895) is diphenyl 2-methylbutanedioate.
What is the SMILES notation for diphenyl 2-methylbutanedioate?
The canonical SMILES for diphenyl 2-methylbutanedioate is CC(CC(=O)Oc1ccccc1)C(=O)Oc1ccccc1.
What is the InChIKey of diphenyl 2-methylbutanedioate?
The InChIKey is SRCWBAZVUBMHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-13(17(19)21-15-10-6-3-7-11-15)12-16(18)20-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3.
What are the key properties of diphenyl 2-methylbutanedioate?
diphenyl 2-methylbutanedioate has a molecular weight of 284.31 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 2-methylbutanedioate is sourced from PubChem (CID 19419895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).