2-(6-hydroxy-3-methylcyclohex-3-en-1-yl)propane-1,1-diol

C10H18O3 — CID 57091106

IUPAC2-(6-hydroxy-3-methylcyclohex-3-en-1-yl)propane-1,1-diol
SMILESCC1=CCC(O)C(C(C)C(O)O)C1
InChIInChI=1S/C10H18O3/c1-6-3-4-9(11)8(5-6)7(2)10(12)13/h3,7-13H,4-5H2,1-2H3
InChIKeySOZAOXAECNTRBM-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.65
Rot. Bonds2

About 2-(6-hydroxy-3-methylcyclohex-3-en-1-yl)propane-1,1-diol

2-(6-hydroxy-3-methylcyclohex-3-en-1-yl)propane-1,1-diol (PubChem CID 57091106) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-(6-hydroxy-3-methylcyclohex-3-en-1-yl)propane-1,1-diol.

Molecular Properties

Compound Name2-(6-hydroxy-3-methylcyclohex-3-en-1-yl)propane-1,1-diol
PubChem CID57091106
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-(6-hydroxy-3-methylcyclohex-3-en-1-yl)propane-1,1-diol
SMILESCC1=CCC(O)C(C(C)C(O)O)C1
InChIInChI=1S/C10H18O3/c1-6-3-4-9(11)8(5-6)7(2)10(12)13/h3,7-13H,4-5H2,1-2H3
InChIKeySOZAOXAECNTRBM-UHFFFAOYSA-N
XLogP0.65
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-3-methylcyclohex-3-en-1-yl)propane-1,1-diol?
The IUPAC name of 2-(6-hydroxy-3-methylcyclohex-3-en-1-yl)propane-1,1-diol (CID 57091106) is 2-(6-hydroxy-3-methylcyclohex-3-en-1-yl)propane-1,1-diol.
What is the SMILES notation for 2-(6-hydroxy-3-methylcyclohex-3-en-1-yl)propane-1,1-diol?
The canonical SMILES for 2-(6-hydroxy-3-methylcyclohex-3-en-1-yl)propane-1,1-diol is CC1=CCC(O)C(C(C)C(O)O)C1.
What is the InChIKey of 2-(6-hydroxy-3-methylcyclohex-3-en-1-yl)propane-1,1-diol?
The InChIKey is SOZAOXAECNTRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-6-3-4-9(11)8(5-6)7(2)10(12)13/h3,7-13H,4-5H2,1-2H3.
What are the key properties of 2-(6-hydroxy-3-methylcyclohex-3-en-1-yl)propane-1,1-diol?
2-(6-hydroxy-3-methylcyclohex-3-en-1-yl)propane-1,1-diol has a molecular weight of 186.25 g/mol, XLogP of 0.65, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-3-methylcyclohex-3-en-1-yl)propane-1,1-diol is sourced from PubChem (CID 57091106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).