chloro 2-methyl-3-phenylpent-2-enoate

C12H13ClO2 — CID 174505232

IUPACchloro 2-methyl-3-phenylpent-2-enoate
SMILESCCC(=C(C)C(=O)OCl)c1ccccc1
InChIInChI=1S/C12H13ClO2/c1-3-11(9(2)12(14)15-13)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyCHMISBCPDNOYNO-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.57
Rot. Bonds3

About chloro 2-methyl-3-phenylpent-2-enoate

chloro 2-methyl-3-phenylpent-2-enoate (PubChem CID 174505232) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is chloro 2-methyl-3-phenylpent-2-enoate.

Molecular Properties

Compound Namechloro 2-methyl-3-phenylpent-2-enoate
PubChem CID174505232
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Namechloro 2-methyl-3-phenylpent-2-enoate
SMILESCCC(=C(C)C(=O)OCl)c1ccccc1
InChIInChI=1S/C12H13ClO2/c1-3-11(9(2)12(14)15-13)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyCHMISBCPDNOYNO-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-methyl-3-phenylpent-2-enoate
CID 11310524
ethyl (Z)-2-methyl-3-phenylpent-2-enoate
CID 15743107
(E)-2-methyl-3-phenylpent-2-enamide
CID 66881626
ethyl (Z)-2-methyl-5-oxo-3-phenylhex-2-enoate
CID 101492463
2-acetyl-3-phenylpent-2-enoic acid
CID 150438559
acetic acid;4-(1,2-diphenylbut-1-enyl)phenol
CID 71332420
ethyl (E)-4-methoxy-2-methyl-3-phenylbut-2-enoate
CID 103465005
[(Z)-4-methylhex-3-en-3-yl]benzene
CID 142361639
(Z)-2,3-diphenylpent-2-enoic acid
CID 67236453
(Z)-2-chloro-3-phenylpent-2-enamide
CID 22020272
methyl (Z)-3-(4-methoxyphenyl)-2-methylpent-2-enoate
CID 11053577
2-nitrosopent-2-en-3-ylbenzene
CID 90886077

Frequently Asked Questions

What is the IUPAC name of chloro 2-methyl-3-phenylpent-2-enoate?
The IUPAC name of chloro 2-methyl-3-phenylpent-2-enoate (CID 174505232) is chloro 2-methyl-3-phenylpent-2-enoate.
What is the SMILES notation for chloro 2-methyl-3-phenylpent-2-enoate?
The canonical SMILES for chloro 2-methyl-3-phenylpent-2-enoate is CCC(=C(C)C(=O)OCl)c1ccccc1.
What is the InChIKey of chloro 2-methyl-3-phenylpent-2-enoate?
The InChIKey is CHMISBCPDNOYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-3-11(9(2)12(14)15-13)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3.
What are the key properties of chloro 2-methyl-3-phenylpent-2-enoate?
chloro 2-methyl-3-phenylpent-2-enoate has a molecular weight of 224.69 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 2-methyl-3-phenylpent-2-enoate is sourced from PubChem (CID 174505232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).