1,3,5-trimethylidenecyclohexane

C9H12 — CID 12603038

IUPAC1,3,5-trimethylidenecyclohexane
SMILESC=C1CC(=C)CC(=C)C1
InChIInChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h1-6H2
InChIKeyXFMBDDKBMWOUIZ-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.84
Rot. Bonds

About 1,3,5-trimethylidenecyclohexane

1,3,5-trimethylidenecyclohexane (PubChem CID 12603038) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is 1,3,5-trimethylidenecyclohexane.

Molecular Properties

Compound Name1,3,5-trimethylidenecyclohexane
PubChem CID12603038
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name1,3,5-trimethylidenecyclohexane
SMILESC=C1CC(=C)CC(=C)C1
InChIInChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h1-6H2
InChIKeyXFMBDDKBMWOUIZ-UHFFFAOYSA-N
XLogP2.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.19
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dimethyl-1,5-hexadiene
CID 12322
Methylenecyclohexane
CID 14502
1,2,4-Trimethylenecyclohexane
CID 570705
Ethenylidenecyclohexane
CID 138557
Cyclohexane, 1,4-bis(methylene)-
CID 21083
Cyclohexane, 1,2-bis(methylene)-
CID 137733
Cyclohexane, 1-propenylidene-
CID 140638
Fluoromethylidenecyclohexane
CID 135059926
Radialene
CID 12314875
Cyclohexane, 1,3-bis(methylene)-
CID 142905
1-(Fluoromethylidene)-2-methylidenecyclohexane
CID 90982289
Trimeth ylidenecyclohexane
CID 10057492

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethylidenecyclohexane?
The IUPAC name of 1,3,5-trimethylidenecyclohexane (CID 12603038) is 1,3,5-trimethylidenecyclohexane.
What is the SMILES notation for 1,3,5-trimethylidenecyclohexane?
The canonical SMILES for 1,3,5-trimethylidenecyclohexane is C=C1CC(=C)CC(=C)C1.
What is the InChIKey of 1,3,5-trimethylidenecyclohexane?
The InChIKey is XFMBDDKBMWOUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h1-6H2.
What are the key properties of 1,3,5-trimethylidenecyclohexane?
1,3,5-trimethylidenecyclohexane has a molecular weight of 120.19 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethylidenecyclohexane is sourced from PubChem (CID 12603038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).