methyl (E)-3-(2-methylcyclohexen-1-yl)prop-2-enoate

C11H16O2 — CID 13449438

IUPACmethyl (E)-3-(2-methylcyclohexen-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=C(C)CCCC1
InChIInChI=1S/C11H16O2/c1-9-5-3-4-6-10(9)7-8-11(12)13-2/h7-8H,3-6H2,1-2H3/b8-7+
InChIKeyWMRYAQXQLJVQGU-BQYQJAHWSA-N
MW180.25 g/mol
LogP2.61
Rot. Bonds2

About methyl (E)-3-(2-methylcyclohexen-1-yl)prop-2-enoate

methyl (E)-3-(2-methylcyclohexen-1-yl)prop-2-enoate (PubChem CID 13449438) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is methyl (E)-3-(2-methylcyclohexen-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-methylcyclohexen-1-yl)prop-2-enoate
PubChem CID13449438
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Namemethyl (E)-3-(2-methylcyclohexen-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=C(C)CCCC1
InChIInChI=1S/C11H16O2/c1-9-5-3-4-6-10(9)7-8-11(12)13-2/h7-8H,3-6H2,1-2H3/b8-7+
InChIKeyWMRYAQXQLJVQGU-BQYQJAHWSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.61
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

methyl 3-(cyclohexen-1-yl)prop-2-enoate
CID 53425583
ethyl 3-(2-chlorocyclohexen-1-yl)prop-2-enoate
CID 57360807
methyl (E)-3-(2-methoxy-6-oxocyclohexen-1-yl)prop-2-enoate
CID 11074653
methyl (Z)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enoate
CID 92532886
methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10466192
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
CID 160615105
CID 160615105
methyl (E)-3-[2-[2-(diazomethyl)phenyl]cyclopenten-1-yl]prop-2-enoate
CID 135513668
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl (E)-3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoate
CID 101391920
methyl 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57148702
methyl (E)-3-[4-(iodomethyl)phenyl]prop-2-enoate
CID 121222493

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-methylcyclohexen-1-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-methylcyclohexen-1-yl)prop-2-enoate (CID 13449438) is methyl (E)-3-(2-methylcyclohexen-1-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-methylcyclohexen-1-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-methylcyclohexen-1-yl)prop-2-enoate is COC(=O)/C=C/C1=C(C)CCCC1.
What is the InChIKey of methyl (E)-3-(2-methylcyclohexen-1-yl)prop-2-enoate?
The InChIKey is WMRYAQXQLJVQGU-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H16O2/c1-9-5-3-4-6-10(9)7-8-11(12)13-2/h7-8H,3-6H2,1-2H3/b8-7+.
What are the key properties of methyl (E)-3-(2-methylcyclohexen-1-yl)prop-2-enoate?
methyl (E)-3-(2-methylcyclohexen-1-yl)prop-2-enoate has a molecular weight of 180.25 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-methylcyclohexen-1-yl)prop-2-enoate is sourced from PubChem (CID 13449438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).