1,5,5-trimethylcyclohexane-1,3-diol

C9H18O2 — CID 12684659

IUPAC1,5,5-trimethylcyclohexane-1,3-diol
SMILESCC1(C)CC(O)CC(C)(O)C1
InChIInChI=1S/C9H18O2/c1-8(2)4-7(10)5-9(3,11)6-8/h7,10-11H,4-6H2,1-3H3
InChIKeyIGGOBQNADHBTSJ-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.31
Rot. Bonds

About 1,5,5-trimethylcyclohexane-1,3-diol

1,5,5-trimethylcyclohexane-1,3-diol (PubChem CID 12684659) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 1,5,5-trimethylcyclohexane-1,3-diol.

Molecular Properties

Compound Name1,5,5-trimethylcyclohexane-1,3-diol
PubChem CID12684659
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name1,5,5-trimethylcyclohexane-1,3-diol
SMILESCC1(C)CC(O)CC(C)(O)C1
InChIInChI=1S/C9H18O2/c1-8(2)4-7(10)5-9(3,11)6-8/h7,10-11H,4-6H2,1-3H3
InChIKeyIGGOBQNADHBTSJ-UHFFFAOYSA-N
XLogP1.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,5,5-trimethylcyclohexane-1,3-diol?
The IUPAC name of 1,5,5-trimethylcyclohexane-1,3-diol (CID 12684659) is 1,5,5-trimethylcyclohexane-1,3-diol.
What is the SMILES notation for 1,5,5-trimethylcyclohexane-1,3-diol?
The canonical SMILES for 1,5,5-trimethylcyclohexane-1,3-diol is CC1(C)CC(O)CC(C)(O)C1.
What is the InChIKey of 1,5,5-trimethylcyclohexane-1,3-diol?
The InChIKey is IGGOBQNADHBTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-8(2)4-7(10)5-9(3,11)6-8/h7,10-11H,4-6H2,1-3H3.
What are the key properties of 1,5,5-trimethylcyclohexane-1,3-diol?
1,5,5-trimethylcyclohexane-1,3-diol has a molecular weight of 158.24 g/mol, XLogP of 1.31, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,5-trimethylcyclohexane-1,3-diol is sourced from PubChem (CID 12684659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).