1,1,3-trimethylcyclohexane

C9H18 — CID 18309

IUPAC1,1,3-trimethylcyclohexane
SMILESCC1CCCC(C)(C)C1
InChIInChI=1S/C9H18/c1-8-5-4-6-9(2,3)7-8/h8H,4-7H2,1-3H3
InChIKeyPYOLJOJPIPCRDP-UHFFFAOYSA-N
MW126.24 g/mol
LogP3.22
Rot. Bonds

About 1,1,3-trimethylcyclohexane

1,1,3-trimethylcyclohexane (PubChem CID 18309) has the molecular formula C9H18 and a molecular weight of 126.24 g/mol. Its IUPAC name is 1,1,3-trimethylcyclohexane.

Molecular Properties

Compound Name1,1,3-trimethylcyclohexane
PubChem CID18309
Molecular FormulaC9H18
Molecular Weight126.24 g/mol
Exact Mass126.14
IUPAC Name1,1,3-trimethylcyclohexane
SMILESCC1CCCC(C)(C)C1
InChIInChI=1S/C9H18/c1-8-5-4-6-9(2,3)7-8/h8H,4-7H2,1-3H3
InChIKeyPYOLJOJPIPCRDP-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,1,3-trimethylcyclohexane?
The IUPAC name of 1,1,3-trimethylcyclohexane (CID 18309) is 1,1,3-trimethylcyclohexane.
What is the SMILES notation for 1,1,3-trimethylcyclohexane?
The canonical SMILES for 1,1,3-trimethylcyclohexane is CC1CCCC(C)(C)C1.
What is the InChIKey of 1,1,3-trimethylcyclohexane?
The InChIKey is PYOLJOJPIPCRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18/c1-8-5-4-6-9(2,3)7-8/h8H,4-7H2,1-3H3.
What are the key properties of 1,1,3-trimethylcyclohexane?
1,1,3-trimethylcyclohexane has a molecular weight of 126.24 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trimethylcyclohexane is sourced from PubChem (CID 18309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).