5-methylidenecyclohexane-1,2,3-triol

C7H12O3 — CID 57232780

IUPAC5-methylidenecyclohexane-1,2,3-triol
SMILESC=C1CC(O)C(O)C(O)C1
InChIInChI=1S/C7H12O3/c1-4-2-5(8)7(10)6(9)3-4/h5-10H,1-3H2
InChIKeyVNBWJWHBPNNOJX-UHFFFAOYSA-N
MW144.17 g/mol
LogP-0.58
Rot. Bonds

About 5-methylidenecyclohexane-1,2,3-triol

5-methylidenecyclohexane-1,2,3-triol (PubChem CID 57232780) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 5-methylidenecyclohexane-1,2,3-triol.

Molecular Properties

Compound Name5-methylidenecyclohexane-1,2,3-triol
PubChem CID57232780
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name5-methylidenecyclohexane-1,2,3-triol
SMILESC=C1CC(O)C(O)C(O)C1
InChIInChI=1S/C7H12O3/c1-4-2-5(8)7(10)6(9)3-4/h5-10H,1-3H2
InChIKeyVNBWJWHBPNNOJX-UHFFFAOYSA-N
XLogP-0.58
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.58
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 5-methylidenecyclohexane-1,2,3-triol?
The IUPAC name of 5-methylidenecyclohexane-1,2,3-triol (CID 57232780) is 5-methylidenecyclohexane-1,2,3-triol.
What is the SMILES notation for 5-methylidenecyclohexane-1,2,3-triol?
The canonical SMILES for 5-methylidenecyclohexane-1,2,3-triol is C=C1CC(O)C(O)C(O)C1.
What is the InChIKey of 5-methylidenecyclohexane-1,2,3-triol?
The InChIKey is VNBWJWHBPNNOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-4-2-5(8)7(10)6(9)3-4/h5-10H,1-3H2.
What are the key properties of 5-methylidenecyclohexane-1,2,3-triol?
5-methylidenecyclohexane-1,2,3-triol has a molecular weight of 144.17 g/mol, XLogP of -0.58, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidenecyclohexane-1,2,3-triol is sourced from PubChem (CID 57232780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).