(1S,2S,4R)-1,2,4-trimethylcyclohexane

C9H18 — CID 12536912

IUPAC(1S,2S,4R)-1,2,4-trimethylcyclohexane
SMILESC[C@@H]1CC[C@H](C)[C@@H](C)C1
InChIInChI=1S/C9H18/c1-7-4-5-8(2)9(3)6-7/h7-9H,4-6H2,1-3H3/t7-,8+,9+/m1/s1
InChIKeyVCJPCEVERINRSG-VGMNWLOBSA-N
MW126.24 g/mol
LogP3.08
Rot. Bonds

About (1S,2S,4R)-1,2,4-trimethylcyclohexane

(1S,2S,4R)-1,2,4-trimethylcyclohexane (PubChem CID 12536912) has the molecular formula C9H18 and a molecular weight of 126.24 g/mol. Its IUPAC name is (1S,2S,4R)-1,2,4-trimethylcyclohexane.

Molecular Properties

Compound Name(1S,2S,4R)-1,2,4-trimethylcyclohexane
PubChem CID12536912
Molecular FormulaC9H18
Molecular Weight126.24 g/mol
Exact Mass126.14
IUPAC Name(1S,2S,4R)-1,2,4-trimethylcyclohexane
SMILESC[C@@H]1CC[C@H](C)[C@@H](C)C1
InChIInChI=1S/C9H18/c1-7-4-5-8(2)9(3)6-7/h7-9H,4-6H2,1-3H3/t7-,8+,9+/m1/s1
InChIKeyVCJPCEVERINRSG-VGMNWLOBSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.24
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-1,2,4-trimethylcyclohexane?
The IUPAC name of (1S,2S,4R)-1,2,4-trimethylcyclohexane (CID 12536912) is (1S,2S,4R)-1,2,4-trimethylcyclohexane.
What is the SMILES notation for (1S,2S,4R)-1,2,4-trimethylcyclohexane?
The canonical SMILES for (1S,2S,4R)-1,2,4-trimethylcyclohexane is C[C@@H]1CC[C@H](C)[C@@H](C)C1.
What is the InChIKey of (1S,2S,4R)-1,2,4-trimethylcyclohexane?
The InChIKey is VCJPCEVERINRSG-VGMNWLOBSA-N. The full InChI is InChI=1S/C9H18/c1-7-4-5-8(2)9(3)6-7/h7-9H,4-6H2,1-3H3/t7-,8+,9+/m1/s1.
What are the key properties of (1S,2S,4R)-1,2,4-trimethylcyclohexane?
(1S,2S,4R)-1,2,4-trimethylcyclohexane has a molecular weight of 126.24 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-1,2,4-trimethylcyclohexane is sourced from PubChem (CID 12536912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).