(1-ethylcyclopentyl) 3-ethyl-1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate

C22H38O2 — CID 70999220

IUPAC(1-ethylcyclopentyl) 3-ethyl-1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
SMILESCCCC1CC(CC)C2CC(C(=O)OC3(CC)CCCC3)CCC12
InChIInChI=1S/C22H38O2/c1-4-9-17-14-16(5-2)20-15-18(10-11-19(17)20)21(23)24-22(6-3)12-7-8-13-22/h16-20H,4-15H2,1-3H3
InChIKeyXGLXTXJDUYZPJU-UHFFFAOYSA-N
MW334.54 g/mol
LogP6.13
Rot. Bonds6

About (1-ethylcyclopentyl) 3-ethyl-1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate

(1-ethylcyclopentyl) 3-ethyl-1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate (PubChem CID 70999220) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 3-ethyl-1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 3-ethyl-1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
PubChem CID70999220
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name(1-ethylcyclopentyl) 3-ethyl-1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
SMILESCCCC1CC(CC)C2CC(C(=O)OC3(CC)CCCC3)CCC12
InChIInChI=1S/C22H38O2/c1-4-9-17-14-16(5-2)20-15-18(10-11-19(17)20)21(23)24-22(6-3)12-7-8-13-22/h16-20H,4-15H2,1-3H3
InChIKeyXGLXTXJDUYZPJU-UHFFFAOYSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 3-ethyl-1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate?
The IUPAC name of (1-ethylcyclopentyl) 3-ethyl-1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate (CID 70999220) is (1-ethylcyclopentyl) 3-ethyl-1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate.
What is the SMILES notation for (1-ethylcyclopentyl) 3-ethyl-1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate?
The canonical SMILES for (1-ethylcyclopentyl) 3-ethyl-1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate is CCCC1CC(CC)C2CC(C(=O)OC3(CC)CCCC3)CCC12.
What is the InChIKey of (1-ethylcyclopentyl) 3-ethyl-1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate?
The InChIKey is XGLXTXJDUYZPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2/c1-4-9-17-14-16(5-2)20-15-18(10-11-19(17)20)21(23)24-22(6-3)12-7-8-13-22/h16-20H,4-15H2,1-3H3.
What are the key properties of (1-ethylcyclopentyl) 3-ethyl-1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate?
(1-ethylcyclopentyl) 3-ethyl-1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate has a molecular weight of 334.54 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 3-ethyl-1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate is sourced from PubChem (CID 70999220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).