(1-ethylcyclohexyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate

C19H32O2 — CID 21339959

IUPAC(1-ethylcyclohexyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1(OC(=O)C2(C)CC3CC2C(C)C3C)CCCCC1
InChIInChI=1S/C19H32O2/c1-5-19(9-7-6-8-10-19)21-17(20)18(4)12-15-11-16(18)14(3)13(15)2/h13-16H,5-12H2,1-4H3
InChIKeyNIOVZBULBBWBTJ-UHFFFAOYSA-N
MW292.46 g/mol
LogP4.96
Rot. Bonds3

About (1-ethylcyclohexyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate

(1-ethylcyclohexyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 21339959) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclohexyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID21339959
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name(1-ethylcyclohexyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1(OC(=O)C2(C)CC3CC2C(C)C3C)CCCCC1
InChIInChI=1S/C19H32O2/c1-5-19(9-7-6-8-10-19)21-17(20)18(4)12-15-11-16(18)14(3)13(15)2/h13-16H,5-12H2,1-4H3
InChIKeyNIOVZBULBBWBTJ-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1-ethylcyclohexyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 21339959) is (1-ethylcyclohexyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1-ethylcyclohexyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1-ethylcyclohexyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate is CCC1(OC(=O)C2(C)CC3CC2C(C)C3C)CCCCC1.
What is the InChIKey of (1-ethylcyclohexyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NIOVZBULBBWBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-5-19(9-7-6-8-10-19)21-17(20)18(4)12-15-11-16(18)14(3)13(15)2/h13-16H,5-12H2,1-4H3.
What are the key properties of (1-ethylcyclohexyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate?
(1-ethylcyclohexyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 292.46 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 21339959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).