ethyl (1R)-2,5-dimethylidenecyclohexane-1-carboxylate

C11H16O2 — CID 147514526

IUPACethyl (1R)-2,5-dimethylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(=C)[C@H](C(=O)OCC)C1
InChIInChI=1S/C11H16O2/c1-4-13-11(12)10-7-8(2)5-6-9(10)3/h10H,2-7H2,1H3/t10-/m1/s1
InChIKeyFJYVMDMGQBVUOB-SNVBAGLBSA-N
MW180.25 g/mol
LogP2.46
Rot. Bonds2

About ethyl (1R)-2,5-dimethylidenecyclohexane-1-carboxylate

ethyl (1R)-2,5-dimethylidenecyclohexane-1-carboxylate (PubChem CID 147514526) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is ethyl (1R)-2,5-dimethylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-2,5-dimethylidenecyclohexane-1-carboxylate
PubChem CID147514526
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Nameethyl (1R)-2,5-dimethylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(=C)[C@H](C(=O)OCC)C1
InChIInChI=1S/C11H16O2/c1-4-13-11(12)10-7-8(2)5-6-9(10)3/h10H,2-7H2,1H3/t10-/m1/s1
InChIKeyFJYVMDMGQBVUOB-SNVBAGLBSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S)-2-methylidenecyclobutane-1-carboxylate
CID 66915598
ethyl 5-methylidene-2-oxooxane-3-carboxylate
CID 10856166
ethyl 3-methylidenepyrrolidine-2-carboxylate
CID 23178513
ethyl 7-methylidene-2-oxooxepane-3-carboxylate
CID 132524968
ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867
ethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride
CID 53313902
ethyl 2-iminocyclohexane-1-carboxylate
CID 57207114
diethyl (4R)-3-oxopiperidine-1,4-dicarboxylate
CID 92950874
ethyl 2,4-dioxocyclohexane-1-carboxylate
CID 14961841
trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
CID 854154
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl 3-cyano-4-methylidenecyclopentane-1-carboxylate
CID 13350800

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-2,5-dimethylidenecyclohexane-1-carboxylate?
The IUPAC name of ethyl (1R)-2,5-dimethylidenecyclohexane-1-carboxylate (CID 147514526) is ethyl (1R)-2,5-dimethylidenecyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1R)-2,5-dimethylidenecyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1R)-2,5-dimethylidenecyclohexane-1-carboxylate is C=C1CCC(=C)[C@H](C(=O)OCC)C1.
What is the InChIKey of ethyl (1R)-2,5-dimethylidenecyclohexane-1-carboxylate?
The InChIKey is FJYVMDMGQBVUOB-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-13-11(12)10-7-8(2)5-6-9(10)3/h10H,2-7H2,1H3/t10-/m1/s1.
What are the key properties of ethyl (1R)-2,5-dimethylidenecyclohexane-1-carboxylate?
ethyl (1R)-2,5-dimethylidenecyclohexane-1-carboxylate has a molecular weight of 180.25 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-2,5-dimethylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 147514526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).