ethane;2-[(4-ethylphenyl)methyl]-3,3-dimethylbutanoic acid

C17H28O2 — CID 171834500

IUPACethane;2-[(4-ethylphenyl)methyl]-3,3-dimethylbutanoic acid
SMILESCC.CCc1ccc(CC(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C15H22O2.C2H6/c1-5-11-6-8-12(9-7-11)10-13(14(16)17)15(2,3)4;1-2/h6-9,13H,5,10H2,1-4H3,(H,16,17);1-2H3
InChIKeyPPWGZGPVOKYFCP-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.56
Rot. Bonds4

About ethane;2-[(4-ethylphenyl)methyl]-3,3-dimethylbutanoic acid

ethane;2-[(4-ethylphenyl)methyl]-3,3-dimethylbutanoic acid (PubChem CID 171834500) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is ethane;2-[(4-ethylphenyl)methyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Nameethane;2-[(4-ethylphenyl)methyl]-3,3-dimethylbutanoic acid
PubChem CID171834500
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Nameethane;2-[(4-ethylphenyl)methyl]-3,3-dimethylbutanoic acid
SMILESCC.CCc1ccc(CC(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C15H22O2.C2H6/c1-5-11-6-8-12(9-7-11)10-13(14(16)17)15(2,3)4;1-2/h6-9,13H,5,10H2,1-4H3,(H,16,17);1-2H3
InChIKeyPPWGZGPVOKYFCP-UHFFFAOYSA-N
XLogP4.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,3-dimethyl-2-(pyridin-4-ylmethyl)butanoic acid
CID 83136840
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
2-[[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]-3,3-dimethylbutanoic acid
CID 67215944
2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane
CID 145152380
2-(diethylamino)-3-(4-ethylphenyl)propanoic acid
CID 83969905
(2S)-3-(4-ethylphenyl)-2-(2-propylhydrazinyl)propanoic acid
CID 67530887
(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884
2-[(3-amino-5-fluorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 68746660
ethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate
CID 71001645
2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83138130
2-(4-ethylphenyl)-3-(4-methylphenyl)propanoic acid
CID 82092601
3-(4-ethylphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83953187

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(4-ethylphenyl)methyl]-3,3-dimethylbutanoic acid?
The IUPAC name of ethane;2-[(4-ethylphenyl)methyl]-3,3-dimethylbutanoic acid (CID 171834500) is ethane;2-[(4-ethylphenyl)methyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for ethane;2-[(4-ethylphenyl)methyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for ethane;2-[(4-ethylphenyl)methyl]-3,3-dimethylbutanoic acid is CC.CCc1ccc(CC(C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of ethane;2-[(4-ethylphenyl)methyl]-3,3-dimethylbutanoic acid?
The InChIKey is PPWGZGPVOKYFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2.C2H6/c1-5-11-6-8-12(9-7-11)10-13(14(16)17)15(2,3)4;1-2/h6-9,13H,5,10H2,1-4H3,(H,16,17);1-2H3.
What are the key properties of ethane;2-[(4-ethylphenyl)methyl]-3,3-dimethylbutanoic acid?
ethane;2-[(4-ethylphenyl)methyl]-3,3-dimethylbutanoic acid has a molecular weight of 264.41 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(4-ethylphenyl)methyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 171834500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).