3-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]-3-methylbutanoic acid

C15H19ClO3 — CID 117454490

IUPAC3-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]-3-methylbutanoic acid
SMILESC=C(C)COc1cccc(C(C)(C)CC(=O)O)c1Cl
InChIInChI=1S/C15H19ClO3/c1-10(2)9-19-12-7-5-6-11(14(12)16)15(3,4)8-13(17)18/h5-7H,1,8-9H2,2-4H3,(H,17,18)
InChIKeyDFEUOVNZJBZPAB-UHFFFAOYSA-N
MW282.77 g/mol
LogP4.05
Rot. Bonds6

About 3-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]-3-methylbutanoic acid

3-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]-3-methylbutanoic acid (PubChem CID 117454490) has the molecular formula C15H19ClO3 and a molecular weight of 282.77 g/mol. Its IUPAC name is 3-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]-3-methylbutanoic acid
PubChem CID117454490
Molecular FormulaC15H19ClO3
Molecular Weight282.77 g/mol
Exact Mass282.10
IUPAC Name3-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]-3-methylbutanoic acid
SMILESC=C(C)COc1cccc(C(C)(C)CC(=O)O)c1Cl
InChIInChI=1S/C15H19ClO3/c1-10(2)9-19-12-7-5-6-11(14(12)16)15(3,4)8-13(17)18/h5-7H,1,8-9H2,2-4H3,(H,17,18)
InChIKeyDFEUOVNZJBZPAB-UHFFFAOYSA-N
XLogP4.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]acetic acid
CID 117392247
2-chloro-3-(2-methylprop-2-enoxy)benzaldehyde
CID 117300814
3-(2-ethoxyphenyl)-3-methylbutanoic acid
CID 81003890
2-[2-(2-methylprop-2-enoxy)phenyl]propan-2-amine
CID 117294143
1,2-bis(2-methylprop-2-enoxy)benzene
CID 10878622
2-(2,3-dichlorophenoxy)acetic acid;ethanol
CID 174851678
3-[2-chloro-3-(trifluoromethyl)phenoxy]propanoic acid
CID 70922527
2-chloro-1-(1-isocyanatocyclobutyl)-3-(2-methylprop-2-enoxy)benzene
CID 117445181
sodium 2-(2-methylprop-2-enoxy)benzenesulfonate
CID 23690904
2,2-dimethyl-N-[2-(2-methylprop-2-enoxy)phenyl]propanamide
CID 17113228
1,5-bis(2-methylprop-2-enoxy)anthracene-9,10-dione
CID 11131833
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
CID 107341177

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]-3-methylbutanoic acid (CID 117454490) is 3-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]-3-methylbutanoic acid is C=C(C)COc1cccc(C(C)(C)CC(=O)O)c1Cl.
What is the InChIKey of 3-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]-3-methylbutanoic acid?
The InChIKey is DFEUOVNZJBZPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO3/c1-10(2)9-19-12-7-5-6-11(14(12)16)15(3,4)8-13(17)18/h5-7H,1,8-9H2,2-4H3,(H,17,18).
What are the key properties of 3-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]-3-methylbutanoic acid?
3-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]-3-methylbutanoic acid has a molecular weight of 282.77 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 117454490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).