1,2,4-trimethylidenecyclohexane

C9H12 — CID 570705

IUPAC1,2,4-trimethylidenecyclohexane
SMILESC=C1CCC(=C)C(=C)C1
InChIInChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h1-6H2
InChIKeyAMBNQWVPTPHADI-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.84
Rot. Bonds

About 1,2,4-trimethylidenecyclohexane

1,2,4-trimethylidenecyclohexane (PubChem CID 570705) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is 1,2,4-trimethylidenecyclohexane.

Molecular Properties

Compound Name1,2,4-trimethylidenecyclohexane
PubChem CID570705
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name1,2,4-trimethylidenecyclohexane
SMILESC=C1CCC(=C)C(=C)C1
InChIInChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h1-6H2
InChIKeyAMBNQWVPTPHADI-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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Frequently Asked Questions

What is the IUPAC name of 1,2,4-trimethylidenecyclohexane?
The IUPAC name of 1,2,4-trimethylidenecyclohexane (CID 570705) is 1,2,4-trimethylidenecyclohexane.
What is the SMILES notation for 1,2,4-trimethylidenecyclohexane?
The canonical SMILES for 1,2,4-trimethylidenecyclohexane is C=C1CCC(=C)C(=C)C1.
What is the InChIKey of 1,2,4-trimethylidenecyclohexane?
The InChIKey is AMBNQWVPTPHADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h1-6H2.
What are the key properties of 1,2,4-trimethylidenecyclohexane?
1,2,4-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 1,2,4-trimethylidenecyclohexane is sourced from PubChem (CID 570705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).