1,1,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene

C14H22 — CID 91752786

IUPAC1,1,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene
SMILESCC1CCC2C=CCC3C(C12)C3(C)C
InChIInChI=1S/C14H22/c1-9-7-8-10-5-4-6-11-13(12(9)10)14(11,2)3/h4-5,9-13H,6-8H2,1-3H3
InChIKeyIHQUEBHATOOKPN-UHFFFAOYSA-N
MW190.33 g/mol
LogP3.88
Rot. Bonds

About 1,1,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene

1,1,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene (PubChem CID 91752786) has the molecular formula C14H22 and a molecular weight of 190.33 g/mol. Its IUPAC name is 1,1,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene.

Molecular Properties

Compound Name1,1,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene
PubChem CID91752786
Molecular FormulaC14H22
Molecular Weight190.33 g/mol
Exact Mass190.17
IUPAC Name1,1,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene
SMILESCC1CCC2C=CCC3C(C12)C3(C)C
InChIInChI=1S/C14H22/c1-9-7-8-10-5-4-6-11-13(12(9)10)14(11,2)3/h4-5,9-13H,6-8H2,1-3H3
InChIKeyIHQUEBHATOOKPN-UHFFFAOYSA-N
XLogP3.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 53.88
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 1,1,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene?
The IUPAC name of 1,1,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene (CID 91752786) is 1,1,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene.
What is the SMILES notation for 1,1,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene?
The canonical SMILES for 1,1,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene is CC1CCC2C=CCC3C(C12)C3(C)C.
What is the InChIKey of 1,1,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene?
The InChIKey is IHQUEBHATOOKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22/c1-9-7-8-10-5-4-6-11-13(12(9)10)14(11,2)3/h4-5,9-13H,6-8H2,1-3H3.
What are the key properties of 1,1,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene?
1,1,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene has a molecular weight of 190.33 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene is sourced from PubChem (CID 91752786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).