2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoic acid

C14H17ClO4 — CID 57317935

IUPAC2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoic acid
SMILESCOC(CCC(C(C)=O)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClO4/c1-9(16)12(14(17)18)7-8-13(19-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-8H2,1-2H3,(H,17,18)
InChIKeyVOGJKEOOCISYCL-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.10
Rot. Bonds7

About 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoic acid

2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoic acid (PubChem CID 57317935) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoic acid
PubChem CID57317935
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Name2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoic acid
SMILESCOC(CCC(C(C)=O)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClO4/c1-9(16)12(14(17)18)7-8-13(19-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-8H2,1-2H3,(H,17,18)
InChIKeyVOGJKEOOCISYCL-UHFFFAOYSA-N
XLogP3.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoate
CID 18370903
(5S)-2-amino-5-(4-chlorophenyl)-5-methoxypentan-1-ol
CID 67179417
tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate
CID 153329637
(3S)-3-(4-chlorophenyl)-3-methoxypropanehydrazide
CID 125467780
2-(4-chlorophenyl)-2-methoxyethanamine;hydrochloride
CID 54595525
2-[4-(4-chlorophenyl)phenyl]-2-methoxyacetic acid
CID 70572133
[(1S)-2-chloro-1-(4-chlorophenyl)ethyl] acetate
CID 102028117
1-[4-[(1S)-1-methoxybutyl]phenyl]ethanone
CID 124500308
2-(4-chlorophenyl)-4-fluorobutanoic acid
CID 80694462
(2R)-2-acetyloxy-2-(4-chlorophenyl)acetic acid
CID 86332935
(2R)-3-acetyloxy-2-(4-chlorophenyl)propanoic acid
CID 10538158
trans-(1S,2S)-2-[[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125119144

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoic acid?
The IUPAC name of 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoic acid (CID 57317935) is 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoic acid.
What is the SMILES notation for 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoic acid?
The canonical SMILES for 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoic acid is COC(CCC(C(C)=O)C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoic acid?
The InChIKey is VOGJKEOOCISYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-9(16)12(14(17)18)7-8-13(19-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoic acid?
2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoic acid has a molecular weight of 284.74 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoic acid is sourced from PubChem (CID 57317935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).