1,2,4-trimethylcyclohexane

C9H17- — CID 140776035

IUPAC1,2,4-trimethylcyclohexane
SMILESCC1C[CH-]C(C)C(C)C1
InChIInChI=1S/C9H17/c1-7-4-5-8(2)9(3)6-7/h5,7-9H,4,6H2,1-3H3/q-1
InChIKeyBLHVBUJWPPKNDS-UHFFFAOYSA-N
MW125.23 g/mol
LogP2.89
Rot. Bonds

About 1,2,4-trimethylcyclohexane

1,2,4-trimethylcyclohexane (PubChem CID 140776035) has the molecular formula C9H17- and a molecular weight of 125.23 g/mol. Its IUPAC name is 1,2,4-trimethylcyclohexane.

Molecular Properties

Compound Name1,2,4-trimethylcyclohexane
PubChem CID140776035
Molecular FormulaC9H17-
Molecular Weight125.23 g/mol
Exact Mass125.13
IUPAC Name1,2,4-trimethylcyclohexane
SMILESCC1C[CH-]C(C)C(C)C1
InChIInChI=1S/C9H17/c1-7-4-5-8(2)9(3)6-7/h5,7-9H,4,6H2,1-3H3/q-1
InChIKeyBLHVBUJWPPKNDS-UHFFFAOYSA-N
XLogP2.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.23
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trimethylcyclopentane;yttrium
CID 158831076
methane;1,2,4-trimethylcyclopentane
CID 157268000
1,2,5-trimethyl-3-[(2,3,5-trimethylcyclohexyl)methyl]cyclohexane
CID 15751895
2,3,5-trimethyl-1-propylcycloheptane
CID 123381227
(1R,2S,4R)-2,4-dimethylcyclopentan-1-amine
CID 134253027
1,3,5-trimethyl-2-(2,4,6-trimethylcyclohexyl)cyclohexane
CID 59549992
1,4-dimethyl-2-propylcyclopentane;ethane
CID 155717345
1,2,3,5,7-pentamethylcyclooctane
CID 91401486
trans-(1R,2R)-2-methylcyclopropan-1-amine
CID 12953691
2,4-dimethylcyclohexan-1-amine
CID 14675373
1,2,4-trimethylcyclohexane;vanadium
CID 154692065
(2S)-1-methyl-2-propan-2-ylcyclobutane;yttrium
CID 59776230

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trimethylcyclohexane?
The IUPAC name of 1,2,4-trimethylcyclohexane (CID 140776035) is 1,2,4-trimethylcyclohexane.
What is the SMILES notation for 1,2,4-trimethylcyclohexane?
The canonical SMILES for 1,2,4-trimethylcyclohexane is CC1C[CH-]C(C)C(C)C1.
What is the InChIKey of 1,2,4-trimethylcyclohexane?
The InChIKey is BLHVBUJWPPKNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17/c1-7-4-5-8(2)9(3)6-7/h5,7-9H,4,6H2,1-3H3/q-1.
What are the key properties of 1,2,4-trimethylcyclohexane?
1,2,4-trimethylcyclohexane has a molecular weight of 125.23 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trimethylcyclohexane is sourced from PubChem (CID 140776035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).