4-methyl-2-phenylpentanoate

C12H15O2- — CID 22376993

IUPAC4-methyl-2-phenylpentanoate
SMILESCC(C)CC(C(=O)[O-])c1ccccc1
InChIInChI=1S/C12H16O2/c1-9(2)8-11(12(13)14)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,13,14)/p-1
InChIKeyDHURPAIUOZIQDQ-UHFFFAOYSA-M
MW191.25 g/mol
LogP1.57
Rot. Bonds4

About 4-methyl-2-phenylpentanoate

4-methyl-2-phenylpentanoate (PubChem CID 22376993) has the molecular formula C12H15O2- and a molecular weight of 191.25 g/mol. Its IUPAC name is 4-methyl-2-phenylpentanoate.

Molecular Properties

Compound Name4-methyl-2-phenylpentanoate
PubChem CID22376993
Molecular FormulaC12H15O2-
Molecular Weight191.25 g/mol
Exact Mass191.11
IUPAC Name4-methyl-2-phenylpentanoate
SMILESCC(C)CC(C(=O)[O-])c1ccccc1
InChIInChI=1S/C12H16O2/c1-9(2)8-11(12(13)14)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,13,14)/p-1
InChIKeyDHURPAIUOZIQDQ-UHFFFAOYSA-M
XLogP1.57
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

sodium;4-hydroxy-2-phenylpentanoate;mercury(2+);hydroxide
CID 131882581
(2S)-2,3-diphenylpropanoate
CID 6993748
N-(cyanomethyl)-4-methyl-2-phenylpentanamide
CID 173145638
2-methyl-4-phenyldecan-5-one
CID 175352694
N-methoxy-N,4-dimethyl-2-phenylpentanamide
CID 22270428
(2S)-4-oxo-2,4-diphenylbutanoate
CID 6950858
2-phenyloctadecanoate
CID 22742145
azanium 2-phenylpropanoate
CID 146635852
cesium 2-phenylpropanoate
CID 23721405
(2S)-2-(4-phenylphenyl)butanoate
CID 86294889
4-iodo-2-phenylpentanoic acid
CID 134988411
4-oxo-3-phenylpentanoate
CID 78435368

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-phenylpentanoate?
The IUPAC name of 4-methyl-2-phenylpentanoate (CID 22376993) is 4-methyl-2-phenylpentanoate.
What is the SMILES notation for 4-methyl-2-phenylpentanoate?
The canonical SMILES for 4-methyl-2-phenylpentanoate is CC(C)CC(C(=O)[O-])c1ccccc1.
What is the InChIKey of 4-methyl-2-phenylpentanoate?
The InChIKey is DHURPAIUOZIQDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16O2/c1-9(2)8-11(12(13)14)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,13,14)/p-1.
What are the key properties of 4-methyl-2-phenylpentanoate?
4-methyl-2-phenylpentanoate has a molecular weight of 191.25 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-phenylpentanoate is sourced from PubChem (CID 22376993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).