methyl 2-chloro-3-(cyclohexen-1-yl)but-2-enoate

C11H15ClO2 — CID 73158652

IUPACmethyl 2-chloro-3-(cyclohexen-1-yl)but-2-enoate
SMILESCOC(=O)C(Cl)=C(C)C1=CCCCC1
InChIInChI=1S/C11H15ClO2/c1-8(10(12)11(13)14-2)9-6-4-3-5-7-9/h6H,3-5,7H2,1-2H3
InChIKeyQRYHVKDQOJUEAP-UHFFFAOYSA-N
MW214.69 g/mol
LogP3.17
Rot. Bonds2

About methyl 2-chloro-3-(cyclohexen-1-yl)but-2-enoate

methyl 2-chloro-3-(cyclohexen-1-yl)but-2-enoate (PubChem CID 73158652) has the molecular formula C11H15ClO2 and a molecular weight of 214.69 g/mol. Its IUPAC name is methyl 2-chloro-3-(cyclohexen-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(cyclohexen-1-yl)but-2-enoate
PubChem CID73158652
Molecular FormulaC11H15ClO2
Molecular Weight214.69 g/mol
Exact Mass214.08
IUPAC Namemethyl 2-chloro-3-(cyclohexen-1-yl)but-2-enoate
SMILESCOC(=O)C(Cl)=C(C)C1=CCCCC1
InChIInChI=1S/C11H15ClO2/c1-8(10(12)11(13)14-2)9-6-4-3-5-7-9/h6H,3-5,7H2,1-2H3
InChIKeyQRYHVKDQOJUEAP-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.69
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(cyclohexen-1-yl)but-2-enoate?
The IUPAC name of methyl 2-chloro-3-(cyclohexen-1-yl)but-2-enoate (CID 73158652) is methyl 2-chloro-3-(cyclohexen-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-chloro-3-(cyclohexen-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-chloro-3-(cyclohexen-1-yl)but-2-enoate is COC(=O)C(Cl)=C(C)C1=CCCCC1.
What is the InChIKey of methyl 2-chloro-3-(cyclohexen-1-yl)but-2-enoate?
The InChIKey is QRYHVKDQOJUEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO2/c1-8(10(12)11(13)14-2)9-6-4-3-5-7-9/h6H,3-5,7H2,1-2H3.
What are the key properties of methyl 2-chloro-3-(cyclohexen-1-yl)but-2-enoate?
methyl 2-chloro-3-(cyclohexen-1-yl)but-2-enoate has a molecular weight of 214.69 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(cyclohexen-1-yl)but-2-enoate is sourced from PubChem (CID 73158652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).