2-ethyl-2-[(2-methylphenyl)methyl]hexanoic acid

C16H24O2 — CID 63402696

IUPAC2-ethyl-2-[(2-methylphenyl)methyl]hexanoic acid
SMILESCCCCC(CC)(Cc1ccccc1C)C(=O)O
InChIInChI=1S/C16H24O2/c1-4-6-11-16(5-2,15(17)18)12-14-10-8-7-9-13(14)3/h7-10H,4-6,11-12H2,1-3H3,(H,17,18)
InChIKeyIXDKXTAKHSIVQK-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.21
Rot. Bonds7

About 2-ethyl-2-[(2-methylphenyl)methyl]hexanoic acid

2-ethyl-2-[(2-methylphenyl)methyl]hexanoic acid (PubChem CID 63402696) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-ethyl-2-[(2-methylphenyl)methyl]hexanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(2-methylphenyl)methyl]hexanoic acid
PubChem CID63402696
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name2-ethyl-2-[(2-methylphenyl)methyl]hexanoic acid
SMILESCCCCC(CC)(Cc1ccccc1C)C(=O)O
InChIInChI=1S/C16H24O2/c1-4-6-11-16(5-2,15(17)18)12-14-10-8-7-9-13(14)3/h7-10H,4-6,11-12H2,1-3H3,(H,17,18)
InChIKeyIXDKXTAKHSIVQK-UHFFFAOYSA-N
XLogP4.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-2-[(2-methylphenyl)methyl]pentanoic acid
CID 62738371
2-methyl-2-[(2-methylphenyl)methyl]butanoic acid
CID 62740104
2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid
CID 62738535
2-ethyl-2-(furan-2-ylmethyl)hexanoic acid
CID 62998124
2,2-dibenzyltetradecanoic acid
CID 174897332
3-[(2-methylphenyl)methyl]heptan-3-amine
CID 65020473
2-[(2-chloro-4-fluorophenyl)methyl]-2-ethylhexanoic acid
CID 63402527
2-[(5-bromo-2-fluorophenyl)methyl]-2-ethylhexanoic acid
CID 63402487
2,2-diethylhexanoic acid;nickel
CID 174321081
2,2-diethylhexanoic acid;λ2-stannane
CID 173193694
2,2-diethylhexanoic acid;indigane
CID 175172164
CID 87969329
CID 87969329

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2-methylphenyl)methyl]hexanoic acid?
The IUPAC name of 2-ethyl-2-[(2-methylphenyl)methyl]hexanoic acid (CID 63402696) is 2-ethyl-2-[(2-methylphenyl)methyl]hexanoic acid.
What is the SMILES notation for 2-ethyl-2-[(2-methylphenyl)methyl]hexanoic acid?
The canonical SMILES for 2-ethyl-2-[(2-methylphenyl)methyl]hexanoic acid is CCCCC(CC)(Cc1ccccc1C)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(2-methylphenyl)methyl]hexanoic acid?
The InChIKey is IXDKXTAKHSIVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-4-6-11-16(5-2,15(17)18)12-14-10-8-7-9-13(14)3/h7-10H,4-6,11-12H2,1-3H3,(H,17,18).
What are the key properties of 2-ethyl-2-[(2-methylphenyl)methyl]hexanoic acid?
2-ethyl-2-[(2-methylphenyl)methyl]hexanoic acid has a molecular weight of 248.37 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2-methylphenyl)methyl]hexanoic acid is sourced from PubChem (CID 63402696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).