7-cyclopentyl-7-ethyl-6,8,9-trimethyl-2,3,4,4a,5,6,8,9,10,10a-decahydro-1H-benzo[8]annulene

C22H40 — CID 163961288

IUPAC7-cyclopentyl-7-ethyl-6,8,9-trimethyl-2,3,4,4a,5,6,8,9,10,10a-decahydro-1H-benzo[8]annulene
SMILESCCC1(C2CCCC2)C(C)CC2CCCCC2CC(C)C1C
InChIInChI=1S/C22H40/c1-5-22(21-12-8-9-13-21)17(3)15-20-11-7-6-10-19(20)14-16(2)18(22)4/h16-21H,5-15H2,1-4H3
InChIKeySHRLCNMCQLOVIX-UHFFFAOYSA-N
MW304.56 g/mol
LogP7.08
Rot. Bonds2

About 7-cyclopentyl-7-ethyl-6,8,9-trimethyl-2,3,4,4a,5,6,8,9,10,10a-decahydro-1H-benzo[8]annulene

7-cyclopentyl-7-ethyl-6,8,9-trimethyl-2,3,4,4a,5,6,8,9,10,10a-decahydro-1H-benzo[8]annulene (PubChem CID 163961288) has the molecular formula C22H40 and a molecular weight of 304.56 g/mol. Its IUPAC name is 7-cyclopentyl-7-ethyl-6,8,9-trimethyl-2,3,4,4a,5,6,8,9,10,10a-decahydro-1H-benzo[8]annulene.

Molecular Properties

Compound Name7-cyclopentyl-7-ethyl-6,8,9-trimethyl-2,3,4,4a,5,6,8,9,10,10a-decahydro-1H-benzo[8]annulene
PubChem CID163961288
Molecular FormulaC22H40
Molecular Weight304.56 g/mol
Exact Mass304.31
IUPAC Name7-cyclopentyl-7-ethyl-6,8,9-trimethyl-2,3,4,4a,5,6,8,9,10,10a-decahydro-1H-benzo[8]annulene
SMILESCCC1(C2CCCC2)C(C)CC2CCCCC2CC(C)C1C
InChIInChI=1S/C22H40/c1-5-22(21-12-8-9-13-21)17(3)15-20-11-7-6-10-19(20)14-16(2)18(22)4/h16-21H,5-15H2,1-4H3
InChIKeySHRLCNMCQLOVIX-UHFFFAOYSA-N
XLogP7.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.56
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-7-ethyl-6,8,9-trimethyl-2,3,4,4a,5,6,8,9,10,10a-decahydro-1H-benzo[8]annulene?
The IUPAC name of 7-cyclopentyl-7-ethyl-6,8,9-trimethyl-2,3,4,4a,5,6,8,9,10,10a-decahydro-1H-benzo[8]annulene (CID 163961288) is 7-cyclopentyl-7-ethyl-6,8,9-trimethyl-2,3,4,4a,5,6,8,9,10,10a-decahydro-1H-benzo[8]annulene.
What is the SMILES notation for 7-cyclopentyl-7-ethyl-6,8,9-trimethyl-2,3,4,4a,5,6,8,9,10,10a-decahydro-1H-benzo[8]annulene?
The canonical SMILES for 7-cyclopentyl-7-ethyl-6,8,9-trimethyl-2,3,4,4a,5,6,8,9,10,10a-decahydro-1H-benzo[8]annulene is CCC1(C2CCCC2)C(C)CC2CCCCC2CC(C)C1C.
What is the InChIKey of 7-cyclopentyl-7-ethyl-6,8,9-trimethyl-2,3,4,4a,5,6,8,9,10,10a-decahydro-1H-benzo[8]annulene?
The InChIKey is SHRLCNMCQLOVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40/c1-5-22(21-12-8-9-13-21)17(3)15-20-11-7-6-10-19(20)14-16(2)18(22)4/h16-21H,5-15H2,1-4H3.
What are the key properties of 7-cyclopentyl-7-ethyl-6,8,9-trimethyl-2,3,4,4a,5,6,8,9,10,10a-decahydro-1H-benzo[8]annulene?
7-cyclopentyl-7-ethyl-6,8,9-trimethyl-2,3,4,4a,5,6,8,9,10,10a-decahydro-1H-benzo[8]annulene has a molecular weight of 304.56 g/mol, XLogP of 7.08, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-7-ethyl-6,8,9-trimethyl-2,3,4,4a,5,6,8,9,10,10a-decahydro-1H-benzo[8]annulene is sourced from PubChem (CID 163961288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).