3,4-dimethyl-1,1b,2,3,5a,6-hexahydrocyclopropa[a]indene

C12H16 — CID 161485173

IUPAC3,4-dimethyl-1,1b,2,3,5a,6-hexahydrocyclopropa[a]indene
SMILESCC1=CC2CC3=C(C3)C2CC1C
InChIInChI=1S/C12H16/c1-7-3-9-5-10-6-12(10)11(9)4-8(7)2/h3,8-9,11H,4-6H2,1-2H3
InChIKeyWEWQBRPNPRYNPL-UHFFFAOYSA-N
MW160.26 g/mol
LogP3.31
Rot. Bonds

About 3,4-dimethyl-1,1b,2,3,5a,6-hexahydrocyclopropa[a]indene

3,4-dimethyl-1,1b,2,3,5a,6-hexahydrocyclopropa[a]indene (PubChem CID 161485173) has the molecular formula C12H16 and a molecular weight of 160.26 g/mol. Its IUPAC name is 3,4-dimethyl-1,1b,2,3,5a,6-hexahydrocyclopropa[a]indene.

Molecular Properties

Compound Name3,4-dimethyl-1,1b,2,3,5a,6-hexahydrocyclopropa[a]indene
PubChem CID161485173
Molecular FormulaC12H16
Molecular Weight160.26 g/mol
Exact Mass160.13
IUPAC Name3,4-dimethyl-1,1b,2,3,5a,6-hexahydrocyclopropa[a]indene
SMILESCC1=CC2CC3=C(C3)C2CC1C
InChIInChI=1S/C12H16/c1-7-3-9-5-10-6-12(10)11(9)4-8(7)2/h3,8-9,11H,4-6H2,1-2H3
InChIKeyWEWQBRPNPRYNPL-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 53.31
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 3,4-dimethyl-1,1b,2,3,5a,6-hexahydrocyclopropa[a]indene?
The IUPAC name of 3,4-dimethyl-1,1b,2,3,5a,6-hexahydrocyclopropa[a]indene (CID 161485173) is 3,4-dimethyl-1,1b,2,3,5a,6-hexahydrocyclopropa[a]indene.
What is the SMILES notation for 3,4-dimethyl-1,1b,2,3,5a,6-hexahydrocyclopropa[a]indene?
The canonical SMILES for 3,4-dimethyl-1,1b,2,3,5a,6-hexahydrocyclopropa[a]indene is CC1=CC2CC3=C(C3)C2CC1C.
What is the InChIKey of 3,4-dimethyl-1,1b,2,3,5a,6-hexahydrocyclopropa[a]indene?
The InChIKey is WEWQBRPNPRYNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16/c1-7-3-9-5-10-6-12(10)11(9)4-8(7)2/h3,8-9,11H,4-6H2,1-2H3.
What are the key properties of 3,4-dimethyl-1,1b,2,3,5a,6-hexahydrocyclopropa[a]indene?
3,4-dimethyl-1,1b,2,3,5a,6-hexahydrocyclopropa[a]indene has a molecular weight of 160.26 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1,1b,2,3,5a,6-hexahydrocyclopropa[a]indene is sourced from PubChem (CID 161485173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).