3,3-dichloro-2-(4-methylphenyl)prop-2-enoic acid;hydrochloride

C10H9Cl3O2 — CID 88719919

IUPAC3,3-dichloro-2-(4-methylphenyl)prop-2-enoic acid;hydrochloride
SMILESCc1ccc(C(C(=O)O)=C(Cl)Cl)cc1.Cl
InChIInChI=1S/C10H8Cl2O2.ClH/c1-6-2-4-7(5-3-6)8(9(11)12)10(13)14;/h2-5H,1H3,(H,13,14);1H
InChIKeyCYEDDVWWGKPGRW-UHFFFAOYSA-N
MW267.54 g/mol
LogP3.65
Rot. Bonds2

About 3,3-dichloro-2-(4-methylphenyl)prop-2-enoic acid;hydrochloride

3,3-dichloro-2-(4-methylphenyl)prop-2-enoic acid;hydrochloride (PubChem CID 88719919) has the molecular formula C10H9Cl3O2 and a molecular weight of 267.54 g/mol. Its IUPAC name is 3,3-dichloro-2-(4-methylphenyl)prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name3,3-dichloro-2-(4-methylphenyl)prop-2-enoic acid;hydrochloride
PubChem CID88719919
Molecular FormulaC10H9Cl3O2
Molecular Weight267.54 g/mol
Exact Mass265.97
IUPAC Name3,3-dichloro-2-(4-methylphenyl)prop-2-enoic acid;hydrochloride
SMILESCc1ccc(C(C(=O)O)=C(Cl)Cl)cc1.Cl
InChIInChI=1S/C10H8Cl2O2.ClH/c1-6-2-4-7(5-3-6)8(9(11)12)10(13)14;/h2-5H,1H3,(H,13,14);1H
InChIKeyCYEDDVWWGKPGRW-UHFFFAOYSA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,3-bis(4-methylphenyl)but-2-enoic acid
CID 137447893
4-methylbenzoyl chloride
CID 13405
(Z)-3-(3,5-dimethylphenyl)-2,3-bis(4-methylphenyl)prop-2-enoic acid
CID 137447920
(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione
CID 12516207
4-methylbenzoic acid;molecular nitrogen;hydrochloride
CID 174650579
carbonic acid;1,4-xylene
CID 89415214
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
sodium 4-methylbenzoic acid
CID 164511663
cobalt;methane;4-methylbenzoic acid;terephthalic acid;1,4-xylene
CID 158793119

Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-2-(4-methylphenyl)prop-2-enoic acid;hydrochloride?
The IUPAC name of 3,3-dichloro-2-(4-methylphenyl)prop-2-enoic acid;hydrochloride (CID 88719919) is 3,3-dichloro-2-(4-methylphenyl)prop-2-enoic acid;hydrochloride.
What is the SMILES notation for 3,3-dichloro-2-(4-methylphenyl)prop-2-enoic acid;hydrochloride?
The canonical SMILES for 3,3-dichloro-2-(4-methylphenyl)prop-2-enoic acid;hydrochloride is Cc1ccc(C(C(=O)O)=C(Cl)Cl)cc1.Cl.
What is the InChIKey of 3,3-dichloro-2-(4-methylphenyl)prop-2-enoic acid;hydrochloride?
The InChIKey is CYEDDVWWGKPGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O2.ClH/c1-6-2-4-7(5-3-6)8(9(11)12)10(13)14;/h2-5H,1H3,(H,13,14);1H.
What are the key properties of 3,3-dichloro-2-(4-methylphenyl)prop-2-enoic acid;hydrochloride?
3,3-dichloro-2-(4-methylphenyl)prop-2-enoic acid;hydrochloride has a molecular weight of 267.54 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-2-(4-methylphenyl)prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 88719919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).