ethyl 1-(bromomethyl)-4-methylidenecyclohexane-1-carboxylate

C11H17BrO2 — CID 10015501

IUPACethyl 1-(bromomethyl)-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(CBr)(C(=O)OCC)CC1
InChIInChI=1S/C11H17BrO2/c1-3-14-10(13)11(8-12)6-4-9(2)5-7-11/h2-8H2,1H3
InChIKeyMWSPMHIHMDBLGV-UHFFFAOYSA-N
MW261.16 g/mol
LogP3.06
Rot. Bonds3

About ethyl 1-(bromomethyl)-4-methylidenecyclohexane-1-carboxylate

ethyl 1-(bromomethyl)-4-methylidenecyclohexane-1-carboxylate (PubChem CID 10015501) has the molecular formula C11H17BrO2 and a molecular weight of 261.16 g/mol. Its IUPAC name is ethyl 1-(bromomethyl)-4-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(bromomethyl)-4-methylidenecyclohexane-1-carboxylate
PubChem CID10015501
Molecular FormulaC11H17BrO2
Molecular Weight261.16 g/mol
Exact Mass260.04
IUPAC Nameethyl 1-(bromomethyl)-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(CBr)(C(=O)OCC)CC1
InChIInChI=1S/C11H17BrO2/c1-3-14-10(13)11(8-12)6-4-9(2)5-7-11/h2-8H2,1H3
InChIKeyMWSPMHIHMDBLGV-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(bromomethyl)cyclobutane-1-carboxylate
CID 127263900
ethyl 1-(2-methoxyethyl)-4-methylidenecyclohexane-1-carboxylate
CID 58230019
ethyl 1-prop-2-enylcyclopropane-1-carboxylate
CID 12619317
ethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate
CID 22954338
ethyl 1-(3-hydroxyphenyl)-4-methylidenecyclohexane-1-carboxylate
CID 129090139
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295
ethyl 3,6-dimethylidene-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
CID 118132077
ethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate
CID 141040381
(1R)-3-methylidene-1-propylcyclopentane-1-carboxylic acid
CID 124673165
sodium;ethyl 1-(methylsulfanylmethyl)cyclopropane-1-carboxylate;methanethiolate
CID 86662608
ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate
CID 10932723
ethyl 2-ethyl-3-methylidene-5-oxooxolane-2-carboxylate
CID 102240656

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(bromomethyl)-4-methylidenecyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(bromomethyl)-4-methylidenecyclohexane-1-carboxylate (CID 10015501) is ethyl 1-(bromomethyl)-4-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(bromomethyl)-4-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(bromomethyl)-4-methylidenecyclohexane-1-carboxylate is C=C1CCC(CBr)(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-(bromomethyl)-4-methylidenecyclohexane-1-carboxylate?
The InChIKey is MWSPMHIHMDBLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrO2/c1-3-14-10(13)11(8-12)6-4-9(2)5-7-11/h2-8H2,1H3.
What are the key properties of ethyl 1-(bromomethyl)-4-methylidenecyclohexane-1-carboxylate?
ethyl 1-(bromomethyl)-4-methylidenecyclohexane-1-carboxylate has a molecular weight of 261.16 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(bromomethyl)-4-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 10015501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).