methyl (E)-2-chloro-3-cyclohexylbut-2-enoate

C11H17ClO2 — CID 11975127

IUPACmethyl (E)-2-chloro-3-cyclohexylbut-2-enoate
SMILESCOC(=O)/C(Cl)=C(/C)C1CCCCC1
InChIInChI=1S/C11H17ClO2/c1-8(10(12)11(13)14-2)9-6-4-3-5-7-9/h9H,3-7H2,1-2H3/b10-8+
InChIKeyOUPPBARYKTYJQU-CSKARUKUSA-N
MW216.71 g/mol
LogP3.25
Rot. Bonds2

About methyl (E)-2-chloro-3-cyclohexylbut-2-enoate

methyl (E)-2-chloro-3-cyclohexylbut-2-enoate (PubChem CID 11975127) has the molecular formula C11H17ClO2 and a molecular weight of 216.71 g/mol. Its IUPAC name is methyl (E)-2-chloro-3-cyclohexylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-chloro-3-cyclohexylbut-2-enoate
PubChem CID11975127
Molecular FormulaC11H17ClO2
Molecular Weight216.71 g/mol
Exact Mass216.09
IUPAC Namemethyl (E)-2-chloro-3-cyclohexylbut-2-enoate
SMILESCOC(=O)/C(Cl)=C(/C)C1CCCCC1
InChIInChI=1S/C11H17ClO2/c1-8(10(12)11(13)14-2)9-6-4-3-5-7-9/h9H,3-7H2,1-2H3/b10-8+
InChIKeyOUPPBARYKTYJQU-CSKARUKUSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 53.25
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

propan-2-yl (Z)-2-chloro-3-cyclohexylprop-2-enoate
CID 101735853
methyl (E)-3-cyclohexylbut-2-enoate
CID 89095870
methyl (E)-2-chloro-3-methyloct-2-enoate
CID 23544875
Methyl 2-chloro-3-methyloct-2-enoate
CID 74061511
Methyl 2-chloro-3-methylundec-2-enoate
CID 85980825
methyl (Z)-2-chloro-3-methylundec-2-enoate
CID 87935444
Methyl 3-cyclohexylbut-2-enoate
CID 123495334
methyl (E)-3-cyclohexyl-2-propan-2-ylbut-2-enoate
CID 140422225
Methyl 3-cyclohexylpent-2-enoate
CID 141708578
Methyl 3-cyclohexylhex-2-enoate
CID 141708890
methyl (E)-3-cyclohexyl-2-iodopent-2-enoate
CID 142655867
Methyl 3-cyclohexyl-2-methylbut-2-enoate
CID 174418851

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-chloro-3-cyclohexylbut-2-enoate?
The IUPAC name of methyl (E)-2-chloro-3-cyclohexylbut-2-enoate (CID 11975127) is methyl (E)-2-chloro-3-cyclohexylbut-2-enoate.
What is the SMILES notation for methyl (E)-2-chloro-3-cyclohexylbut-2-enoate?
The canonical SMILES for methyl (E)-2-chloro-3-cyclohexylbut-2-enoate is COC(=O)/C(Cl)=C(/C)C1CCCCC1.
What is the InChIKey of methyl (E)-2-chloro-3-cyclohexylbut-2-enoate?
The InChIKey is OUPPBARYKTYJQU-CSKARUKUSA-N. The full InChI is InChI=1S/C11H17ClO2/c1-8(10(12)11(13)14-2)9-6-4-3-5-7-9/h9H,3-7H2,1-2H3/b10-8+.
What are the key properties of methyl (E)-2-chloro-3-cyclohexylbut-2-enoate?
methyl (E)-2-chloro-3-cyclohexylbut-2-enoate has a molecular weight of 216.71 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-chloro-3-cyclohexylbut-2-enoate is sourced from PubChem (CID 11975127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).