2,4,5,6,7,7a-hexahydro-1H-indene

C9H14 — CID 556779

IUPAC2,4,5,6,7,7a-hexahydro-1H-indene
SMILESC1=C2CCCCC2CC1
InChIInChI=1S/C9H14/c1-2-5-9-7-3-6-8(9)4-1/h6,9H,1-5,7H2
InChIKeyORLJVINATUKLJQ-UHFFFAOYSA-N
MW122.21 g/mol
LogP2.90
Rot. Bonds

About 2,4,5,6,7,7a-hexahydro-1H-indene

2,4,5,6,7,7a-hexahydro-1H-indene (PubChem CID 556779) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is 2,4,5,6,7,7a-hexahydro-1H-indene.

Molecular Properties

Compound Name2,4,5,6,7,7a-hexahydro-1H-indene
PubChem CID556779
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name2,4,5,6,7,7a-hexahydro-1H-indene
SMILESC1=C2CCCCC2CC1
InChIInChI=1S/C9H14/c1-2-5-9-7-3-6-8(9)4-1/h6,9H,1-5,7H2
InChIKeyORLJVINATUKLJQ-UHFFFAOYSA-N
XLogP2.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Beta-Bisabolene
CID 10104370
1-Methyl-4-(6-Methylhepta-1,5-Dien-2-Yl)Cyclohexene
CID 403919
(R)-beta-bisabolene
CID 68128
Cyclohexene, 1-cyclohexyl-
CID 137879
1,4-Dimethyl-1-cyclohexene
CID 144440
2,3-Dimethyl-1-cyclohexene
CID 519449
Cyclohexene, 1,5-dimethyl-
CID 520362
Cyclohexane, (2-methyl-1-propenyl)-
CID 549098
Cyclohexene, 1-ethyl-6-methyl-
CID 166217
Isobisabolene
CID 21724304
1,2,3,4,4a,5,6,7-Octahydronaphthalene
CID 12386532
(1Z)-1-ethylidene-2-methylcyclohexane
CID 13028908

Frequently Asked Questions

What is the IUPAC name of 2,4,5,6,7,7a-hexahydro-1H-indene?
The IUPAC name of 2,4,5,6,7,7a-hexahydro-1H-indene (CID 556779) is 2,4,5,6,7,7a-hexahydro-1H-indene.
What is the SMILES notation for 2,4,5,6,7,7a-hexahydro-1H-indene?
The canonical SMILES for 2,4,5,6,7,7a-hexahydro-1H-indene is C1=C2CCCCC2CC1.
What is the InChIKey of 2,4,5,6,7,7a-hexahydro-1H-indene?
The InChIKey is ORLJVINATUKLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-2-5-9-7-3-6-8(9)4-1/h6,9H,1-5,7H2.
What are the key properties of 2,4,5,6,7,7a-hexahydro-1H-indene?
2,4,5,6,7,7a-hexahydro-1H-indene has a molecular weight of 122.21 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,6,7,7a-hexahydro-1H-indene is sourced from PubChem (CID 556779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).