[(E)-3-(3-chlorophenyl)prop-2-enyl] 2-methylpropanoate

C13H15ClO2 — CID 168834310

IUPAC[(E)-3-(3-chlorophenyl)prop-2-enyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC/C=C/c1cccc(Cl)c1
InChIInChI=1S/C13H15ClO2/c1-10(2)13(15)16-8-4-6-11-5-3-7-12(14)9-11/h3-7,9-10H,8H2,1-2H3/b6-4+
InChIKeyVZGDJOWOLQRKCH-GQCTYLIASA-N
MW238.71 g/mol
LogP3.55
Rot. Bonds4

About [(E)-3-(3-chlorophenyl)prop-2-enyl] 2-methylpropanoate

[(E)-3-(3-chlorophenyl)prop-2-enyl] 2-methylpropanoate (PubChem CID 168834310) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is [(E)-3-(3-chlorophenyl)prop-2-enyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(E)-3-(3-chlorophenyl)prop-2-enyl] 2-methylpropanoate
PubChem CID168834310
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name[(E)-3-(3-chlorophenyl)prop-2-enyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC/C=C/c1cccc(Cl)c1
InChIInChI=1S/C13H15ClO2/c1-10(2)13(15)16-8-4-6-11-5-3-7-12(14)9-11/h3-7,9-10H,8H2,1-2H3/b6-4+
InChIKeyVZGDJOWOLQRKCH-GQCTYLIASA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542
2-[3-(3-chlorophenyl)prop-2-enoxyimino]propanoic acid
CID 54154875
(2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid
CID 13041001
[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate
CID 14318947
5-(3-chlorophenyl)pent-4-enoic acid
CID 72993428
[(E)-3-[4-[(E)-2-[4-(2-methylpropyl)phenyl]ethenyl]phenyl]prop-2-enyl] 2-methylpropanoate
CID 159247460
1-chloro-3-[(Z)-3-(4-methylphenoxy)prop-1-enyl]benzene
CID 54606183
(E)-3-(3-chlorophenyl)prop-2-ene-1-sulfonic acid
CID 132533790
2-phenoxyethyl 2-methylpropanoate;3-phenylprop-2-enyl acetate
CID 160865157
4-O-(3-chlorophenyl) 1-O-[(E)-3-phenylprop-2-enyl] butanedioate
CID 91709902
tert-butyl-[3-(3-chlorophenyl)prop-2-enoxy]-dimethylsilane
CID 67464197
(2S,4R)-2-amino-4-[(E)-3-(3-chlorophenyl)prop-2-enyl]pentanedioic acid
CID 10732793

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(3-chlorophenyl)prop-2-enyl] 2-methylpropanoate?
The IUPAC name of [(E)-3-(3-chlorophenyl)prop-2-enyl] 2-methylpropanoate (CID 168834310) is [(E)-3-(3-chlorophenyl)prop-2-enyl] 2-methylpropanoate.
What is the SMILES notation for [(E)-3-(3-chlorophenyl)prop-2-enyl] 2-methylpropanoate?
The canonical SMILES for [(E)-3-(3-chlorophenyl)prop-2-enyl] 2-methylpropanoate is CC(C)C(=O)OC/C=C/c1cccc(Cl)c1.
What is the InChIKey of [(E)-3-(3-chlorophenyl)prop-2-enyl] 2-methylpropanoate?
The InChIKey is VZGDJOWOLQRKCH-GQCTYLIASA-N. The full InChI is InChI=1S/C13H15ClO2/c1-10(2)13(15)16-8-4-6-11-5-3-7-12(14)9-11/h3-7,9-10H,8H2,1-2H3/b6-4+.
What are the key properties of [(E)-3-(3-chlorophenyl)prop-2-enyl] 2-methylpropanoate?
[(E)-3-(3-chlorophenyl)prop-2-enyl] 2-methylpropanoate has a molecular weight of 238.71 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(3-chlorophenyl)prop-2-enyl] 2-methylpropanoate is sourced from PubChem (CID 168834310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).