4-propylcyclohexane-1,2-diol

C9H18O2 — CID 3344188

IUPAC4-propylcyclohexane-1,2-diol
SMILESCCCC1CCC(O)C(O)C1
InChIInChI=1S/C9H18O2/c1-2-3-7-4-5-8(10)9(11)6-7/h7-11H,2-6H2,1H3
InChIKeyJQUWFAAJCDOHAO-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.31
Rot. Bonds2

About 4-propylcyclohexane-1,2-diol

4-propylcyclohexane-1,2-diol (PubChem CID 3344188) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 4-propylcyclohexane-1,2-diol.

Molecular Properties

Compound Name4-propylcyclohexane-1,2-diol
PubChem CID3344188
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name4-propylcyclohexane-1,2-diol
SMILESCCCC1CCC(O)C(O)C1
InChIInChI=1S/C9H18O2/c1-2-3-7-4-5-8(10)9(11)6-7/h7-11H,2-6H2,1H3
InChIKeyJQUWFAAJCDOHAO-UHFFFAOYSA-N
XLogP1.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
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 4-propylcyclohexane-1,2-diol?
The IUPAC name of 4-propylcyclohexane-1,2-diol (CID 3344188) is 4-propylcyclohexane-1,2-diol.
What is the SMILES notation for 4-propylcyclohexane-1,2-diol?
The canonical SMILES for 4-propylcyclohexane-1,2-diol is CCCC1CCC(O)C(O)C1.
What is the InChIKey of 4-propylcyclohexane-1,2-diol?
The InChIKey is JQUWFAAJCDOHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-2-3-7-4-5-8(10)9(11)6-7/h7-11H,2-6H2,1H3.
What are the key properties of 4-propylcyclohexane-1,2-diol?
4-propylcyclohexane-1,2-diol has a molecular weight of 158.24 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylcyclohexane-1,2-diol is sourced from PubChem (CID 3344188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).