1,3-dimethylcyclohex-4-ene-1,2,3-triol

C8H14O3 — CID 70116141

IUPAC1,3-dimethylcyclohex-4-ene-1,2,3-triol
SMILESCC1(O)C=CCC(C)(O)C1O
InChIInChI=1S/C8H14O3/c1-7(10)4-3-5-8(2,11)6(7)9/h3-4,6,9-11H,5H2,1-2H3
InChIKeyBGUIYVMSDLLNOK-UHFFFAOYSA-N
MW158.20 g/mol
LogP-0.19
Rot. Bonds

About 1,3-dimethylcyclohex-4-ene-1,2,3-triol

1,3-dimethylcyclohex-4-ene-1,2,3-triol (PubChem CID 70116141) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 1,3-dimethylcyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name1,3-dimethylcyclohex-4-ene-1,2,3-triol
PubChem CID70116141
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name1,3-dimethylcyclohex-4-ene-1,2,3-triol
SMILESCC1(O)C=CCC(C)(O)C1O
InChIInChI=1S/C8H14O3/c1-7(10)4-3-5-8(2,11)6(7)9/h3-4,6,9-11H,5H2,1-2H3
InChIKeyBGUIYVMSDLLNOK-UHFFFAOYSA-N
XLogP-0.19
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylcyclohex-4-ene-1,2,3-triol?
The IUPAC name of 1,3-dimethylcyclohex-4-ene-1,2,3-triol (CID 70116141) is 1,3-dimethylcyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for 1,3-dimethylcyclohex-4-ene-1,2,3-triol?
The canonical SMILES for 1,3-dimethylcyclohex-4-ene-1,2,3-triol is CC1(O)C=CCC(C)(O)C1O.
What is the InChIKey of 1,3-dimethylcyclohex-4-ene-1,2,3-triol?
The InChIKey is BGUIYVMSDLLNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-7(10)4-3-5-8(2,11)6(7)9/h3-4,6,9-11H,5H2,1-2H3.
What are the key properties of 1,3-dimethylcyclohex-4-ene-1,2,3-triol?
1,3-dimethylcyclohex-4-ene-1,2,3-triol has a molecular weight of 158.20 g/mol, XLogP of -0.19, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylcyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 70116141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).