[3-chloro-3-(2,3-dimethylphenyl)butyl] prop-2-enoate

C15H19ClO2 — CID 141489267

IUPAC[3-chloro-3-(2,3-dimethylphenyl)butyl] prop-2-enoate
SMILESC=CC(=O)OCCC(C)(Cl)c1cccc(C)c1C
InChIInChI=1S/C15H19ClO2/c1-5-14(17)18-10-9-15(4,16)13-8-6-7-11(2)12(13)3/h5-8H,1,9-10H2,2-4H3
InChIKeyGQGLQUQCLHJLHY-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.88
Rot. Bonds5

About [3-chloro-3-(2,3-dimethylphenyl)butyl] prop-2-enoate

[3-chloro-3-(2,3-dimethylphenyl)butyl] prop-2-enoate (PubChem CID 141489267) has the molecular formula C15H19ClO2 and a molecular weight of 266.77 g/mol. Its IUPAC name is [3-chloro-3-(2,3-dimethylphenyl)butyl] prop-2-enoate.

Molecular Properties

Compound Name[3-chloro-3-(2,3-dimethylphenyl)butyl] prop-2-enoate
PubChem CID141489267
Molecular FormulaC15H19ClO2
Molecular Weight266.77 g/mol
Exact Mass266.11
IUPAC Name[3-chloro-3-(2,3-dimethylphenyl)butyl] prop-2-enoate
SMILESC=CC(=O)OCCC(C)(Cl)c1cccc(C)c1C
InChIInChI=1S/C15H19ClO2/c1-5-14(17)18-10-9-15(4,16)13-8-6-7-11(2)12(13)3/h5-8H,1,9-10H2,2-4H3
InChIKeyGQGLQUQCLHJLHY-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.88
H-Bond Donors ≤ 50
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-(2,3-dimethylphenoxy)propyl prop-2-enoate
CID 151952529
butyl prop-2-enoate;1,2-xylene
CID 70409011
(3-hydroxy-3-methylpentyl) prop-2-enoate
CID 54291142
2-[2-(2-aminopropan-2-yl)phenyl]ethyl prop-2-enoate;hydroiodide
CID 173064353
3,3-difluorobutyl prop-2-enoate
CID 139844098
(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
(3-phenyl-3-phenylsulfanylbutyl) prop-2-enoate
CID 66643609
acetic acid;2-(2,3-dimethylphenyl)propan-2-amine
CID 173060672
2-[2-(2-aminopropan-2-yl)phenyl]ethyl prop-2-enoate;sulfuric acid
CID 67537228
acetyl 2,2-bis(2,3-dimethylphenyl)-2-hydroxyacetate
CID 54419247
2-(2,3-dimethylphenyl)-2-hydroxypropanal
CID 66040528
[3-(2-chloropropan-2-yl)-2-ethylphenyl] prop-2-enoate
CID 54355967

Frequently Asked Questions

What is the IUPAC name of [3-chloro-3-(2,3-dimethylphenyl)butyl] prop-2-enoate?
The IUPAC name of [3-chloro-3-(2,3-dimethylphenyl)butyl] prop-2-enoate (CID 141489267) is [3-chloro-3-(2,3-dimethylphenyl)butyl] prop-2-enoate.
What is the SMILES notation for [3-chloro-3-(2,3-dimethylphenyl)butyl] prop-2-enoate?
The canonical SMILES for [3-chloro-3-(2,3-dimethylphenyl)butyl] prop-2-enoate is C=CC(=O)OCCC(C)(Cl)c1cccc(C)c1C.
What is the InChIKey of [3-chloro-3-(2,3-dimethylphenyl)butyl] prop-2-enoate?
The InChIKey is GQGLQUQCLHJLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO2/c1-5-14(17)18-10-9-15(4,16)13-8-6-7-11(2)12(13)3/h5-8H,1,9-10H2,2-4H3.
What are the key properties of [3-chloro-3-(2,3-dimethylphenyl)butyl] prop-2-enoate?
[3-chloro-3-(2,3-dimethylphenyl)butyl] prop-2-enoate has a molecular weight of 266.77 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-3-(2,3-dimethylphenyl)butyl] prop-2-enoate is sourced from PubChem (CID 141489267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).