4,5,5-trimethylcyclohexane-1,3-diol

C9H18O2 — CID 130122164

IUPAC4,5,5-trimethylcyclohexane-1,3-diol
SMILESCC1C(O)CC(O)CC1(C)C
InChIInChI=1S/C9H18O2/c1-6-8(11)4-7(10)5-9(6,2)3/h6-8,10-11H,4-5H2,1-3H3
InChIKeyRZMMLVNSHCYHHD-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.16
Rot. Bonds

About 4,5,5-trimethylcyclohexane-1,3-diol

4,5,5-trimethylcyclohexane-1,3-diol (PubChem CID 130122164) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 4,5,5-trimethylcyclohexane-1,3-diol.

Molecular Properties

Compound Name4,5,5-trimethylcyclohexane-1,3-diol
PubChem CID130122164
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name4,5,5-trimethylcyclohexane-1,3-diol
SMILESCC1C(O)CC(O)CC1(C)C
InChIInChI=1S/C9H18O2/c1-6-8(11)4-7(10)5-9(6,2)3/h6-8,10-11H,4-5H2,1-3H3
InChIKeyRZMMLVNSHCYHHD-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4,5,5-trimethylcyclohexane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethylcyclohexane-1,3-diol?
The IUPAC name of 4,5,5-trimethylcyclohexane-1,3-diol (CID 130122164) is 4,5,5-trimethylcyclohexane-1,3-diol.
What is the SMILES notation for 4,5,5-trimethylcyclohexane-1,3-diol?
The canonical SMILES for 4,5,5-trimethylcyclohexane-1,3-diol is CC1C(O)CC(O)CC1(C)C.
What is the InChIKey of 4,5,5-trimethylcyclohexane-1,3-diol?
The InChIKey is RZMMLVNSHCYHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-6-8(11)4-7(10)5-9(6,2)3/h6-8,10-11H,4-5H2,1-3H3.
What are the key properties of 4,5,5-trimethylcyclohexane-1,3-diol?
4,5,5-trimethylcyclohexane-1,3-diol has a molecular weight of 158.24 g/mol, XLogP of 1.16, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethylcyclohexane-1,3-diol is sourced from PubChem (CID 130122164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).