methyl 3-cyclohexylbut-2-enoate

C11H18O2 — CID 123495334

IUPACmethyl 3-cyclohexylbut-2-enoate
SMILESCOC(=O)C=C(C)C1CCCCC1
InChIInChI=1S/C11H18O2/c1-9(8-11(12)13-2)10-6-4-3-5-7-10/h8,10H,3-7H2,1-2H3
InChIKeyRJARUBCJJSVUBI-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.69
Rot. Bonds2

About methyl 3-cyclohexylbut-2-enoate

methyl 3-cyclohexylbut-2-enoate (PubChem CID 123495334) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl 3-cyclohexylbut-2-enoate.

Molecular Properties

Compound Namemethyl 3-cyclohexylbut-2-enoate
PubChem CID123495334
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl 3-cyclohexylbut-2-enoate
SMILESCOC(=O)C=C(C)C1CCCCC1
InChIInChI=1S/C11H18O2/c1-9(8-11(12)13-2)10-6-4-3-5-7-10/h8,10H,3-7H2,1-2H3
InChIKeyRJARUBCJJSVUBI-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.69
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

3-Cyclohexyl-2-butenoic acid
CID 71704
Methyl 2-cyclohexylideneacetate
CID 11126470
ethyl (2E)-5,9-dimethyldeca-2,8-dienoate
CID 11075065
Ethyl 2-(bicyclo(2.2.1)heptan-2-ylidene)acetate
CID 14958329
3,5,15-Trimethyl-7-methylene-hexadeca-2,10,12-trienoic acid methyl ester
CID 5323525
methyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 21437525
Acetic acid, (2-isopropenylcyclopentylidene)-, methyl ester
CID 5374717
methyl (E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoate
CID 11043181
[(2Z)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienyl] acetate
CID 101673680
(2E)-3-cyclohexylbut-2-enoic acid
CID 6537440
Methyl 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate
CID 85321333
(E)-Ethyl 3-cyclohexylacrylate
CID 5358357

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexylbut-2-enoate?
The IUPAC name of methyl 3-cyclohexylbut-2-enoate (CID 123495334) is methyl 3-cyclohexylbut-2-enoate.
What is the SMILES notation for methyl 3-cyclohexylbut-2-enoate?
The canonical SMILES for methyl 3-cyclohexylbut-2-enoate is COC(=O)C=C(C)C1CCCCC1.
What is the InChIKey of methyl 3-cyclohexylbut-2-enoate?
The InChIKey is RJARUBCJJSVUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-9(8-11(12)13-2)10-6-4-3-5-7-10/h8,10H,3-7H2,1-2H3.
What are the key properties of methyl 3-cyclohexylbut-2-enoate?
methyl 3-cyclohexylbut-2-enoate has a molecular weight of 182.26 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexylbut-2-enoate is sourced from PubChem (CID 123495334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).