2-methyl-4-phenylhexanoate

C13H17O2- — CID 59456763

IUPAC2-methyl-4-phenylhexanoate
SMILESCCC(CC(C)C(=O)[O-])c1ccccc1
InChIInChI=1S/C13H18O2/c1-3-11(9-10(2)13(14)15)12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,14,15)/p-1
InChIKeyADLMQKUCLCUQKZ-UHFFFAOYSA-M
MW205.28 g/mol
LogP1.96
Rot. Bonds5

About 2-methyl-4-phenylhexanoate

2-methyl-4-phenylhexanoate (PubChem CID 59456763) has the molecular formula C13H17O2- and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-methyl-4-phenylhexanoate.

Molecular Properties

Compound Name2-methyl-4-phenylhexanoate
PubChem CID59456763
Molecular FormulaC13H17O2-
Molecular Weight205.28 g/mol
Exact Mass205.12
IUPAC Name2-methyl-4-phenylhexanoate
SMILESCCC(CC(C)C(=O)[O-])c1ccccc1
InChIInChI=1S/C13H18O2/c1-3-11(9-10(2)13(14)15)12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,14,15)/p-1
InChIKeyADLMQKUCLCUQKZ-UHFFFAOYSA-M
XLogP1.96
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,4R)-2-methyl-4-phenylhexanoic acid
CID 134848322
4-(5-phenylhexan-3-yl)benzoic acid
CID 20813389
ethane;methane;5-methylheptan-3-ylbenzene
CID 168921698
(1-fluoro-1-phenylpentan-3-yl)benzene
CID 150013028
ethane;3-phenylpentanoic acid
CID 142147200
4-(5-phenylhexan-3-yl)benzenesulfonic acid
CID 18731128
2-(1,3-diphenylpentyl)propanedioyl dibromide
CID 140733677
azane;pentan-3-ylbenzene
CID 19774895
hydrogen peroxide;1-phenylbutan-2-ylbenzene
CID 19777291
pentan-3-ylbenzene;selenic acid
CID 175520254
(3S)-3-phenylpentanoyl chloride
CID 42074098
4-methyl-2-phenylpentanoate
CID 22376993

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenylhexanoate?
The IUPAC name of 2-methyl-4-phenylhexanoate (CID 59456763) is 2-methyl-4-phenylhexanoate.
What is the SMILES notation for 2-methyl-4-phenylhexanoate?
The canonical SMILES for 2-methyl-4-phenylhexanoate is CCC(CC(C)C(=O)[O-])c1ccccc1.
What is the InChIKey of 2-methyl-4-phenylhexanoate?
The InChIKey is ADLMQKUCLCUQKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18O2/c1-3-11(9-10(2)13(14)15)12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,14,15)/p-1.
What are the key properties of 2-methyl-4-phenylhexanoate?
2-methyl-4-phenylhexanoate has a molecular weight of 205.28 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenylhexanoate is sourced from PubChem (CID 59456763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).