(1-ethylcyclohex-2-en-1-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C18H28O2 — CID 22967715

IUPAC(1-ethylcyclohex-2-en-1-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2C(C)C3C)C=CCCC1
InChIInChI=1S/C18H28O2/c1-4-18(8-6-5-7-9-18)20-17(19)16-11-14-10-15(16)13(3)12(14)2/h6,8,12-16H,4-5,7,9-11H2,1-3H3
InChIKeyKLYOWRNCUUQUFJ-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.35
Rot. Bonds3

About (1-ethylcyclohex-2-en-1-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

(1-ethylcyclohex-2-en-1-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 22967715) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (1-ethylcyclohex-2-en-1-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclohex-2-en-1-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID22967715
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(1-ethylcyclohex-2-en-1-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2C(C)C3C)C=CCCC1
InChIInChI=1S/C18H28O2/c1-4-18(8-6-5-7-9-18)20-17(19)16-11-14-10-15(16)13(3)12(14)2/h6,8,12-16H,4-5,7,9-11H2,1-3H3
InChIKeyKLYOWRNCUUQUFJ-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohex-2-en-1-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1-ethylcyclohex-2-en-1-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 22967715) is (1-ethylcyclohex-2-en-1-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1-ethylcyclohex-2-en-1-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1-ethylcyclohex-2-en-1-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CCC1(OC(=O)C2CC3CC2C(C)C3C)C=CCCC1.
What is the InChIKey of (1-ethylcyclohex-2-en-1-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KLYOWRNCUUQUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-4-18(8-6-5-7-9-18)20-17(19)16-11-14-10-15(16)13(3)12(14)2/h6,8,12-16H,4-5,7,9-11H2,1-3H3.
What are the key properties of (1-ethylcyclohex-2-en-1-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
(1-ethylcyclohex-2-en-1-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 276.42 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohex-2-en-1-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 22967715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).