5-[3-(4-cyclohexylbutyl)-2-methylcyclopentyl]-2,4,5,6,7,7a-hexahydro-1H-indene

C25H42 — CID 58552743

IUPAC5-[3-(4-cyclohexylbutyl)-2-methylcyclopentyl]-2,4,5,6,7,7a-hexahydro-1H-indene
SMILESCC1C(CCCCC2CCCCC2)CCC1C1CCC2CCC=C2C1
InChIInChI=1S/C25H42/c1-19-21(11-6-5-10-20-8-3-2-4-9-20)16-17-25(19)24-15-14-22-12-7-13-23(22)18-24/h13,19-22,24-25H,2-12,14-18H2,1H3
InChIKeyDYFWRBBLNIPTJD-UHFFFAOYSA-N
MW342.61 g/mol
LogP7.93
Rot. Bonds6

About 5-[3-(4-cyclohexylbutyl)-2-methylcyclopentyl]-2,4,5,6,7,7a-hexahydro-1H-indene

5-[3-(4-cyclohexylbutyl)-2-methylcyclopentyl]-2,4,5,6,7,7a-hexahydro-1H-indene (PubChem CID 58552743) has the molecular formula C25H42 and a molecular weight of 342.61 g/mol. Its IUPAC name is 5-[3-(4-cyclohexylbutyl)-2-methylcyclopentyl]-2,4,5,6,7,7a-hexahydro-1H-indene.

Molecular Properties

Compound Name5-[3-(4-cyclohexylbutyl)-2-methylcyclopentyl]-2,4,5,6,7,7a-hexahydro-1H-indene
PubChem CID58552743
Molecular FormulaC25H42
Molecular Weight342.61 g/mol
Exact Mass342.33
IUPAC Name5-[3-(4-cyclohexylbutyl)-2-methylcyclopentyl]-2,4,5,6,7,7a-hexahydro-1H-indene
SMILESCC1C(CCCCC2CCCCC2)CCC1C1CCC2CCC=C2C1
InChIInChI=1S/C25H42/c1-19-21(11-6-5-10-20-8-3-2-4-9-20)16-17-25(19)24-15-14-22-12-7-13-23(22)18-24/h13,19-22,24-25H,2-12,14-18H2,1H3
InChIKeyDYFWRBBLNIPTJD-UHFFFAOYSA-N
XLogP7.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.61
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-cyclohexylbutyl)-2-methylcyclopentyl]-2,4,5,6,7,7a-hexahydro-1H-indene?
The IUPAC name of 5-[3-(4-cyclohexylbutyl)-2-methylcyclopentyl]-2,4,5,6,7,7a-hexahydro-1H-indene (CID 58552743) is 5-[3-(4-cyclohexylbutyl)-2-methylcyclopentyl]-2,4,5,6,7,7a-hexahydro-1H-indene.
What is the SMILES notation for 5-[3-(4-cyclohexylbutyl)-2-methylcyclopentyl]-2,4,5,6,7,7a-hexahydro-1H-indene?
The canonical SMILES for 5-[3-(4-cyclohexylbutyl)-2-methylcyclopentyl]-2,4,5,6,7,7a-hexahydro-1H-indene is CC1C(CCCCC2CCCCC2)CCC1C1CCC2CCC=C2C1.
What is the InChIKey of 5-[3-(4-cyclohexylbutyl)-2-methylcyclopentyl]-2,4,5,6,7,7a-hexahydro-1H-indene?
The InChIKey is DYFWRBBLNIPTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42/c1-19-21(11-6-5-10-20-8-3-2-4-9-20)16-17-25(19)24-15-14-22-12-7-13-23(22)18-24/h13,19-22,24-25H,2-12,14-18H2,1H3.
What are the key properties of 5-[3-(4-cyclohexylbutyl)-2-methylcyclopentyl]-2,4,5,6,7,7a-hexahydro-1H-indene?
5-[3-(4-cyclohexylbutyl)-2-methylcyclopentyl]-2,4,5,6,7,7a-hexahydro-1H-indene has a molecular weight of 342.61 g/mol, XLogP of 7.93, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-cyclohexylbutyl)-2-methylcyclopentyl]-2,4,5,6,7,7a-hexahydro-1H-indene is sourced from PubChem (CID 58552743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).