2-(3-chlorophenyl)-3-ethyl-3-hydroxypentanoic acid

C13H17ClO3 — CID 68853059

IUPAC2-(3-chlorophenyl)-3-ethyl-3-hydroxypentanoic acid
SMILESCCC(O)(CC)C(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClO3/c1-3-13(17,4-2)11(12(15)16)9-6-5-7-10(14)8-9/h5-8,11,17H,3-4H2,1-2H3,(H,15,16)
InChIKeyVCLHDECBBGLREG-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.06
Rot. Bonds5

About 2-(3-chlorophenyl)-3-ethyl-3-hydroxypentanoic acid

2-(3-chlorophenyl)-3-ethyl-3-hydroxypentanoic acid (PubChem CID 68853059) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-ethyl-3-hydroxypentanoic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-ethyl-3-hydroxypentanoic acid
PubChem CID68853059
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name2-(3-chlorophenyl)-3-ethyl-3-hydroxypentanoic acid
SMILESCCC(O)(CC)C(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClO3/c1-3-13(17,4-2)11(12(15)16)9-6-5-7-10(14)8-9/h5-8,11,17H,3-4H2,1-2H3,(H,15,16)
InChIKeyVCLHDECBBGLREG-UHFFFAOYSA-N
XLogP3.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chlorophenyl)-3,3-dimethylbutanoic acid
CID 83823565
3-(3-chlorophenyl)butanoic acid
CID 71683749
2-(3-chlorophenyl)-3-oxobutanoic acid
CID 118537968
2-(3-chlorophenyl)-3-fluorobutanoic acid
CID 105470514
4-[1-(3-chlorophenyl)propylamino]benzoic acid
CID 43321653
(2R)-2-amino-2-(3-chlorophenyl)acetic acid;hydrochloride
CID 91800311
2-[1-(3-chlorophenyl)ethylcarbamoylamino]-2-ethylbutanoic acid
CID 79815010
4-(3-chlorophenyl)-5-methylhexan-3-one
CID 83924568
2-(3-chlorophenyl)-5-methylhex-4-enoic acid
CID 79440640
2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-ethylbutanamide
CID 81371976
(2S,3S)-3-amino-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 2762309
2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid
CID 65056740

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-ethyl-3-hydroxypentanoic acid?
The IUPAC name of 2-(3-chlorophenyl)-3-ethyl-3-hydroxypentanoic acid (CID 68853059) is 2-(3-chlorophenyl)-3-ethyl-3-hydroxypentanoic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-3-ethyl-3-hydroxypentanoic acid?
The canonical SMILES for 2-(3-chlorophenyl)-3-ethyl-3-hydroxypentanoic acid is CCC(O)(CC)C(C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-3-ethyl-3-hydroxypentanoic acid?
The InChIKey is VCLHDECBBGLREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-3-13(17,4-2)11(12(15)16)9-6-5-7-10(14)8-9/h5-8,11,17H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-chlorophenyl)-3-ethyl-3-hydroxypentanoic acid?
2-(3-chlorophenyl)-3-ethyl-3-hydroxypentanoic acid has a molecular weight of 256.73 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-ethyl-3-hydroxypentanoic acid is sourced from PubChem (CID 68853059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).