(E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid

C13H13ClO3 — CID 134616979

IUPAC(E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid
SMILESCC(=O)C(Cl)c1cccc(C)c1/C=C/C(=O)O
InChIInChI=1S/C13H13ClO3/c1-8-4-3-5-11(13(14)9(2)15)10(8)6-7-12(16)17/h3-7,13H,1-2H3,(H,16,17)/b7-6+
InChIKeyAQJMEEWZTTZRCB-VOTSOKGWSA-N
MW252.70 g/mol
LogP2.96
Rot. Bonds4

About (E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid

(E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid (PubChem CID 134616979) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is (E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid
PubChem CID134616979
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name(E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid
SMILESCC(=O)C(Cl)c1cccc(C)c1/C=C/C(=O)O
InChIInChI=1S/C13H13ClO3/c1-8-4-3-5-11(13(14)9(2)15)10(8)6-7-12(16)17/h3-7,13H,1-2H3,(H,16,17)/b7-6+
InChIKeyAQJMEEWZTTZRCB-VOTSOKGWSA-N
XLogP2.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid
CID 170837652
3-[2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)phenyl]prop-2-enoic acid
CID 170837641
1-chloro-1-(2-fluoro-3-methylphenyl)propan-2-one
CID 131010218
1-(2-amino-3-methylphenyl)-1-chloropropan-2-one
CID 130785658
3-(2-amino-6-methylphenyl)prop-2-enoic acid
CID 169460334
(E)-3-[2-(1-chloro-2-oxopropyl)-4-methylphenyl]prop-2-enoic acid
CID 134616975
3-(2-ethenyl-6-methylphenyl)prop-2-enoic acid
CID 67304949
1-chloro-1-(2,6-dimethylphenyl)propan-2-one
CID 130894296
3-[2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)phenyl]prop-2-enoic acid
CID 170837310
3-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170837348
3-[2-(1-chloro-2-oxopropyl)-5-cyanophenyl]prop-2-enoic acid
CID 170837570
ethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate
CID 134642864

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid (CID 134616979) is (E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid is CC(=O)C(Cl)c1cccc(C)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid?
The InChIKey is AQJMEEWZTTZRCB-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H13ClO3/c1-8-4-3-5-11(13(14)9(2)15)10(8)6-7-12(16)17/h3-7,13H,1-2H3,(H,16,17)/b7-6+.
What are the key properties of (E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid?
(E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid has a molecular weight of 252.70 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 134616979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).