5-[(3-chlorophenyl)methoxy]-2,2-dimethylpentanoic acid

C14H19ClO3 — CID 65260329

IUPAC5-[(3-chlorophenyl)methoxy]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCOCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H19ClO3/c1-14(2,13(16)17)7-4-8-18-10-11-5-3-6-12(15)9-11/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,16,17)
InChIKeyHAMWAKMDSVQALF-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.75
Rot. Bonds7

About 5-[(3-chlorophenyl)methoxy]-2,2-dimethylpentanoic acid

5-[(3-chlorophenyl)methoxy]-2,2-dimethylpentanoic acid (PubChem CID 65260329) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methoxy]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methoxy]-2,2-dimethylpentanoic acid
PubChem CID65260329
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name5-[(3-chlorophenyl)methoxy]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCOCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H19ClO3/c1-14(2,13(16)17)7-4-8-18-10-11-5-3-6-12(15)9-11/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,16,17)
InChIKeyHAMWAKMDSVQALF-UHFFFAOYSA-N
XLogP3.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-chlorophenyl)methoxy]-2,2-dimethylhexan-1-amine
CID 106708692
5-[3-(methoxymethyl)phenoxy]-2,2-dimethylpentanoic acid
CID 65260124
4-(3-chlorophenyl)-2-fluoro-2-methylbutanoic acid
CID 84726327
methyl N-[2-[(3-chlorophenyl)methoxy]ethyl]carbamate
CID 14496167
2-bromo-2-chloro-5-phenylmethoxypentanoic acid
CID 70458107
4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302188
(3-chlorophenyl)methyl 2-amino-2-methylpropanoate
CID 65126970
6-[(3-chlorophenyl)methoxy]-N-ethenyl-N-methylhex-1-en-2-amine
CID 168947503
7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid
CID 155770738
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
3-[(3-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 115428746

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methoxy]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[(3-chlorophenyl)methoxy]-2,2-dimethylpentanoic acid (CID 65260329) is 5-[(3-chlorophenyl)methoxy]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[(3-chlorophenyl)methoxy]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[(3-chlorophenyl)methoxy]-2,2-dimethylpentanoic acid is CC(C)(CCCOCc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 5-[(3-chlorophenyl)methoxy]-2,2-dimethylpentanoic acid?
The InChIKey is HAMWAKMDSVQALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-14(2,13(16)17)7-4-8-18-10-11-5-3-6-12(15)9-11/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,16,17).
What are the key properties of 5-[(3-chlorophenyl)methoxy]-2,2-dimethylpentanoic acid?
5-[(3-chlorophenyl)methoxy]-2,2-dimethylpentanoic acid has a molecular weight of 270.76 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methoxy]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 65260329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).