1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

C12H22 — CID 23046788

IUPAC1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCCCC1CCC2CCCCC12
InChIInChI=1S/C12H22/c1-2-5-10-8-9-11-6-3-4-7-12(10)11/h10-12H,2-9H2,1H3
InChIKeyNOTDCOFLHMKXTF-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.00
Rot. Bonds2

About 1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (PubChem CID 23046788) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.

Molecular Properties

Compound Name1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
PubChem CID23046788
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCCCC1CCC2CCCCC12
InChIInChI=1S/C12H22/c1-2-5-10-8-9-11-6-3-4-7-12(10)11/h10-12H,2-9H2,1H3
InChIKeyNOTDCOFLHMKXTF-UHFFFAOYSA-N
XLogP4.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The IUPAC name of 1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (CID 23046788) is 1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.
What is the SMILES notation for 1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The canonical SMILES for 1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is CCCC1CCC2CCCCC12.
What is the InChIKey of 1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The InChIKey is NOTDCOFLHMKXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-2-5-10-8-9-11-6-3-4-7-12(10)11/h10-12H,2-9H2,1H3.
What are the key properties of 1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene has a molecular weight of 166.31 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is sourced from PubChem (CID 23046788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).