ethyl (Z)-4-chloro-3-(cyclohexen-1-yl)-2-oxobut-3-enoate

C12H15ClO3 — CID 24854476

IUPACethyl (Z)-4-chloro-3-(cyclohexen-1-yl)-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C(=C\Cl)C1=CCCCC1
InChIInChI=1S/C12H15ClO3/c1-2-16-12(15)11(14)10(8-13)9-6-4-3-5-7-9/h6,8H,2-5,7H2,1H3/b10-8-
InChIKeyOGAOEDJGIBWJTH-NTMALXAHSA-N
MW242.70 g/mol
LogP2.74
Rot. Bonds4

About ethyl (Z)-4-chloro-3-(cyclohexen-1-yl)-2-oxobut-3-enoate

ethyl (Z)-4-chloro-3-(cyclohexen-1-yl)-2-oxobut-3-enoate (PubChem CID 24854476) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is ethyl (Z)-4-chloro-3-(cyclohexen-1-yl)-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-chloro-3-(cyclohexen-1-yl)-2-oxobut-3-enoate
PubChem CID24854476
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Nameethyl (Z)-4-chloro-3-(cyclohexen-1-yl)-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C(=C\Cl)C1=CCCCC1
InChIInChI=1S/C12H15ClO3/c1-2-16-12(15)11(14)10(8-13)9-6-4-3-5-7-9/h6,8H,2-5,7H2,1H3/b10-8-
InChIKeyOGAOEDJGIBWJTH-NTMALXAHSA-N
XLogP2.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-chloro-3-(cyclohexen-1-yl)-2-oxobut-3-enoate?
The IUPAC name of ethyl (Z)-4-chloro-3-(cyclohexen-1-yl)-2-oxobut-3-enoate (CID 24854476) is ethyl (Z)-4-chloro-3-(cyclohexen-1-yl)-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (Z)-4-chloro-3-(cyclohexen-1-yl)-2-oxobut-3-enoate?
The canonical SMILES for ethyl (Z)-4-chloro-3-(cyclohexen-1-yl)-2-oxobut-3-enoate is CCOC(=O)C(=O)/C(=C\Cl)C1=CCCCC1.
What is the InChIKey of ethyl (Z)-4-chloro-3-(cyclohexen-1-yl)-2-oxobut-3-enoate?
The InChIKey is OGAOEDJGIBWJTH-NTMALXAHSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-2-16-12(15)11(14)10(8-13)9-6-4-3-5-7-9/h6,8H,2-5,7H2,1H3/b10-8-.
What are the key properties of ethyl (Z)-4-chloro-3-(cyclohexen-1-yl)-2-oxobut-3-enoate?
ethyl (Z)-4-chloro-3-(cyclohexen-1-yl)-2-oxobut-3-enoate has a molecular weight of 242.70 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-chloro-3-(cyclohexen-1-yl)-2-oxobut-3-enoate is sourced from PubChem (CID 24854476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).