(3aS,7aS)-7a-methyl-1,2,3,3a,4,5-hexahydroindene

C10H16 — CID 13074897

IUPAC(3aS,7aS)-7a-methyl-1,2,3,3a,4,5-hexahydroindene
SMILESC[C@@]12C=CCC[C@@H]1CCC2
InChIInChI=1S/C10H16/c1-10-7-3-2-5-9(10)6-4-8-10/h3,7,9H,2,4-6,8H2,1H3/t9-,10+/m1/s1
InChIKeyAQCZBXDPLAWBMZ-ZJUUUORDSA-N
MW136.24 g/mol
LogP3.14
Rot. Bonds

About (3aS,7aS)-7a-methyl-1,2,3,3a,4,5-hexahydroindene

(3aS,7aS)-7a-methyl-1,2,3,3a,4,5-hexahydroindene (PubChem CID 13074897) has the molecular formula C10H16 and a molecular weight of 136.24 g/mol. Its IUPAC name is (3aS,7aS)-7a-methyl-1,2,3,3a,4,5-hexahydroindene.

Molecular Properties

Compound Name(3aS,7aS)-7a-methyl-1,2,3,3a,4,5-hexahydroindene
PubChem CID13074897
Molecular FormulaC10H16
Molecular Weight136.24 g/mol
Exact Mass136.13
IUPAC Name(3aS,7aS)-7a-methyl-1,2,3,3a,4,5-hexahydroindene
SMILESC[C@@]12C=CCC[C@@H]1CCC2
InChIInChI=1S/C10H16/c1-10-7-3-2-5-9(10)6-4-8-10/h3,7,9H,2,4-6,8H2,1H3/t9-,10+/m1/s1
InChIKeyAQCZBXDPLAWBMZ-ZJUUUORDSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 53.14
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 (3aS,7aS)-7a-methyl-1,2,3,3a,4,5-hexahydroindene?
The IUPAC name of (3aS,7aS)-7a-methyl-1,2,3,3a,4,5-hexahydroindene (CID 13074897) is (3aS,7aS)-7a-methyl-1,2,3,3a,4,5-hexahydroindene.
What is the SMILES notation for (3aS,7aS)-7a-methyl-1,2,3,3a,4,5-hexahydroindene?
The canonical SMILES for (3aS,7aS)-7a-methyl-1,2,3,3a,4,5-hexahydroindene is C[C@@]12C=CCC[C@@H]1CCC2.
What is the InChIKey of (3aS,7aS)-7a-methyl-1,2,3,3a,4,5-hexahydroindene?
The InChIKey is AQCZBXDPLAWBMZ-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H16/c1-10-7-3-2-5-9(10)6-4-8-10/h3,7,9H,2,4-6,8H2,1H3/t9-,10+/m1/s1.
What are the key properties of (3aS,7aS)-7a-methyl-1,2,3,3a,4,5-hexahydroindene?
(3aS,7aS)-7a-methyl-1,2,3,3a,4,5-hexahydroindene has a molecular weight of 136.24 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-7a-methyl-1,2,3,3a,4,5-hexahydroindene is sourced from PubChem (CID 13074897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).