4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)butan-1-ol

C13H24O — CID 89099037

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)butan-1-ol
SMILESOCCCCC1CCC2CCCCC12
InChIInChI=1S/C13H24O/c14-10-4-3-6-12-9-8-11-5-1-2-7-13(11)12/h11-14H,1-10H2
InChIKeyMRFPRPPOOBFYKU-UHFFFAOYSA-N
MW196.33 g/mol
LogP3.37
Rot. Bonds4

About 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)butan-1-ol

4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)butan-1-ol (PubChem CID 89099037) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)butan-1-ol.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)butan-1-ol
PubChem CID89099037
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)butan-1-ol
SMILESOCCCCC1CCC2CCCCC12
InChIInChI=1S/C13H24O/c14-10-4-3-6-12-9-8-11-5-1-2-7-13(11)12/h11-14H,1-10H2
InChIKeyMRFPRPPOOBFYKU-UHFFFAOYSA-N
XLogP3.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)butan-1-ol?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)butan-1-ol (CID 89099037) is 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)butan-1-ol.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)butan-1-ol?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)butan-1-ol is OCCCCC1CCC2CCCCC12.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)butan-1-ol?
The InChIKey is MRFPRPPOOBFYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c14-10-4-3-6-12-9-8-11-5-1-2-7-13(11)12/h11-14H,1-10H2.
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)butan-1-ol?
4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)butan-1-ol has a molecular weight of 196.33 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)butan-1-ol is sourced from PubChem (CID 89099037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).