3,3-dichloro-2-ethyl-2-(hydroxymethyl)-4-phenylbutanoic acid

C13H16Cl2O3 — CID 67745644

IUPAC3,3-dichloro-2-ethyl-2-(hydroxymethyl)-4-phenylbutanoic acid
SMILESCCC(CO)(C(=O)O)C(Cl)(Cl)Cc1ccccc1
InChIInChI=1S/C13H16Cl2O3/c1-2-12(9-16,11(17)18)13(14,15)8-10-6-4-3-5-7-10/h3-7,16H,2,8-9H2,1H3,(H,17,18)
InChIKeyGMCOPAJAJHMJSL-UHFFFAOYSA-N
MW291.17 g/mol
LogP2.88
Rot. Bonds6

About 3,3-dichloro-2-ethyl-2-(hydroxymethyl)-4-phenylbutanoic acid

3,3-dichloro-2-ethyl-2-(hydroxymethyl)-4-phenylbutanoic acid (PubChem CID 67745644) has the molecular formula C13H16Cl2O3 and a molecular weight of 291.17 g/mol. Its IUPAC name is 3,3-dichloro-2-ethyl-2-(hydroxymethyl)-4-phenylbutanoic acid.

Molecular Properties

Compound Name3,3-dichloro-2-ethyl-2-(hydroxymethyl)-4-phenylbutanoic acid
PubChem CID67745644
Molecular FormulaC13H16Cl2O3
Molecular Weight291.17 g/mol
Exact Mass290.05
IUPAC Name3,3-dichloro-2-ethyl-2-(hydroxymethyl)-4-phenylbutanoic acid
SMILESCCC(CO)(C(=O)O)C(Cl)(Cl)Cc1ccccc1
InChIInChI=1S/C13H16Cl2O3/c1-2-12(9-16,11(17)18)13(14,15)8-10-6-4-3-5-7-10/h3-7,16H,2,8-9H2,1H3,(H,17,18)
InChIKeyGMCOPAJAJHMJSL-UHFFFAOYSA-N
XLogP2.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-3,3-diethyl-2-sulfobutanedioic acid
CID 171481396
2-benzyl-2-hydroxybutanoic acid
CID 22013212
2-benzyl-2-ethylpropane-1,3-diol
CID 19862076
2-chloro-2-methyl-3-phenylpropan-1-ol
CID 130128732
4,4-dichloro-2,2-dimethyl-1-phenylpentan-3-one
CID 15444576
2,2-dichloro-3-phenylpropanamide
CID 21425793
(2R)-2-amino-2-chloro-3-phenylpropanoic acid
CID 21116120
lithium;potassium;2-benzyl-2-ethylpropanedioic acid;hydride
CID 174967849
2,2-diethyl-3-methyl-3-phenylbutanoic acid
CID 68577866
2-amino-2-benzylpentanoic acid
CID 24974249
(2S)-2-benzyl-2,3-dihydroxypropanamide
CID 67629888
2-benzyl-3-chloro-2,3-dihydroxybutanedioic acid
CID 142633010

Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-2-ethyl-2-(hydroxymethyl)-4-phenylbutanoic acid?
The IUPAC name of 3,3-dichloro-2-ethyl-2-(hydroxymethyl)-4-phenylbutanoic acid (CID 67745644) is 3,3-dichloro-2-ethyl-2-(hydroxymethyl)-4-phenylbutanoic acid.
What is the SMILES notation for 3,3-dichloro-2-ethyl-2-(hydroxymethyl)-4-phenylbutanoic acid?
The canonical SMILES for 3,3-dichloro-2-ethyl-2-(hydroxymethyl)-4-phenylbutanoic acid is CCC(CO)(C(=O)O)C(Cl)(Cl)Cc1ccccc1.
What is the InChIKey of 3,3-dichloro-2-ethyl-2-(hydroxymethyl)-4-phenylbutanoic acid?
The InChIKey is GMCOPAJAJHMJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O3/c1-2-12(9-16,11(17)18)13(14,15)8-10-6-4-3-5-7-10/h3-7,16H,2,8-9H2,1H3,(H,17,18).
What are the key properties of 3,3-dichloro-2-ethyl-2-(hydroxymethyl)-4-phenylbutanoic acid?
3,3-dichloro-2-ethyl-2-(hydroxymethyl)-4-phenylbutanoic acid has a molecular weight of 291.17 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-2-ethyl-2-(hydroxymethyl)-4-phenylbutanoic acid is sourced from PubChem (CID 67745644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).