2-methylpropyl 4-oxo-4-phenylbutanoate

C14H18O3 — CID 91703622

IUPAC2-methylpropyl 4-oxo-4-phenylbutanoate
SMILESCC(C)COC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C14H18O3/c1-11(2)10-17-14(16)9-8-13(15)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyJDSNVPCDHHNIPF-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.85
Rot. Bonds6

About 2-methylpropyl 4-oxo-4-phenylbutanoate

2-methylpropyl 4-oxo-4-phenylbutanoate (PubChem CID 91703622) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-methylpropyl 4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name2-methylpropyl 4-oxo-4-phenylbutanoate
PubChem CID91703622
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name2-methylpropyl 4-oxo-4-phenylbutanoate
SMILESCC(C)COC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C14H18O3/c1-11(2)10-17-14(16)9-8-13(15)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyJDSNVPCDHHNIPF-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl benzoylacetate
CID 7170
Isoamyl phenylacetate
CID 7600
Ethyl 3-phenylpropionate
CID 16237
Isobutyl phenylacetate
CID 60998
Hexyl phenylacetate
CID 221691
Ethyl 4-phenylbutanoate
CID 61452
3-Phenyl propyl hexanoate
CID 221417
Butyl phenylacetate
CID 31210
3-Hexenyl phenylacetate, (3Z)-
CID 5367698
Citronellyl phenylacetate
CID 8767
Pentyl phenylacetate
CID 98492
Ethyl alpha-benzylacetoacetate
CID 246929

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-oxo-4-phenylbutanoate?
The IUPAC name of 2-methylpropyl 4-oxo-4-phenylbutanoate (CID 91703622) is 2-methylpropyl 4-oxo-4-phenylbutanoate.
What is the SMILES notation for 2-methylpropyl 4-oxo-4-phenylbutanoate?
The canonical SMILES for 2-methylpropyl 4-oxo-4-phenylbutanoate is CC(C)COC(=O)CCC(=O)c1ccccc1.
What is the InChIKey of 2-methylpropyl 4-oxo-4-phenylbutanoate?
The InChIKey is JDSNVPCDHHNIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-11(2)10-17-14(16)9-8-13(15)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 2-methylpropyl 4-oxo-4-phenylbutanoate?
2-methylpropyl 4-oxo-4-phenylbutanoate has a molecular weight of 234.30 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-oxo-4-phenylbutanoate is sourced from PubChem (CID 91703622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).