2-[3-[2-(3,4-diethylcyclopentyl)ethyl]pent-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

C25H44 — CID 171629175

IUPAC2-[3-[2-(3,4-diethylcyclopentyl)ethyl]pent-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESC=CC(CCC1CC(CC)C(CC)C1)CCC1CC2CCCCC2C1
InChIInChI=1S/C25H44/c1-4-19(11-13-20-15-22(5-2)23(6-3)16-20)12-14-21-17-24-9-7-8-10-25(24)18-21/h4,19-25H,1,5-18H2,2-3H3
InChIKeyMMODJHXCQVZBCO-UHFFFAOYSA-N
MW344.63 g/mol
LogP8.03
Rot. Bonds9

About 2-[3-[2-(3,4-diethylcyclopentyl)ethyl]pent-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

2-[3-[2-(3,4-diethylcyclopentyl)ethyl]pent-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (PubChem CID 171629175) has the molecular formula C25H44 and a molecular weight of 344.63 g/mol. Its IUPAC name is 2-[3-[2-(3,4-diethylcyclopentyl)ethyl]pent-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.

Molecular Properties

Compound Name2-[3-[2-(3,4-diethylcyclopentyl)ethyl]pent-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
PubChem CID171629175
Molecular FormulaC25H44
Molecular Weight344.63 g/mol
Exact Mass344.34
IUPAC Name2-[3-[2-(3,4-diethylcyclopentyl)ethyl]pent-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESC=CC(CCC1CC(CC)C(CC)C1)CCC1CC2CCCCC2C1
InChIInChI=1S/C25H44/c1-4-19(11-13-20-15-22(5-2)23(6-3)16-20)12-14-21-17-24-9-7-8-10-25(24)18-21/h4,19-25H,1,5-18H2,2-3H3
InChIKeyMMODJHXCQVZBCO-UHFFFAOYSA-N
XLogP8.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.63
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 2-[3-[2-(3,4-diethylcyclopentyl)ethyl]pent-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The IUPAC name of 2-[3-[2-(3,4-diethylcyclopentyl)ethyl]pent-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (CID 171629175) is 2-[3-[2-(3,4-diethylcyclopentyl)ethyl]pent-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.
What is the SMILES notation for 2-[3-[2-(3,4-diethylcyclopentyl)ethyl]pent-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The canonical SMILES for 2-[3-[2-(3,4-diethylcyclopentyl)ethyl]pent-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is C=CC(CCC1CC(CC)C(CC)C1)CCC1CC2CCCCC2C1.
What is the InChIKey of 2-[3-[2-(3,4-diethylcyclopentyl)ethyl]pent-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The InChIKey is MMODJHXCQVZBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44/c1-4-19(11-13-20-15-22(5-2)23(6-3)16-20)12-14-21-17-24-9-7-8-10-25(24)18-21/h4,19-25H,1,5-18H2,2-3H3.
What are the key properties of 2-[3-[2-(3,4-diethylcyclopentyl)ethyl]pent-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
2-[3-[2-(3,4-diethylcyclopentyl)ethyl]pent-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene has a molecular weight of 344.63 g/mol, XLogP of 8.03, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,4-diethylcyclopentyl)ethyl]pent-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is sourced from PubChem (CID 171629175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).