2-[(6-methylcyclohex-3-en-1-yl)methoxy]propane-1,3-diol

C11H20O3 — CID 22634735

IUPAC2-[(6-methylcyclohex-3-en-1-yl)methoxy]propane-1,3-diol
SMILESCC1CC=CCC1COC(CO)CO
InChIInChI=1S/C11H20O3/c1-9-4-2-3-5-10(9)8-14-11(6-12)7-13/h2-3,9-13H,4-8H2,1H3
InChIKeyIMDFCEGJCZEQDH-UHFFFAOYSA-N
MW200.28 g/mol
LogP0.96
Rot. Bonds5

About 2-[(6-methylcyclohex-3-en-1-yl)methoxy]propane-1,3-diol

2-[(6-methylcyclohex-3-en-1-yl)methoxy]propane-1,3-diol (PubChem CID 22634735) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-[(6-methylcyclohex-3-en-1-yl)methoxy]propane-1,3-diol.

Molecular Properties

Compound Name2-[(6-methylcyclohex-3-en-1-yl)methoxy]propane-1,3-diol
PubChem CID22634735
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name2-[(6-methylcyclohex-3-en-1-yl)methoxy]propane-1,3-diol
SMILESCC1CC=CCC1COC(CO)CO
InChIInChI=1S/C11H20O3/c1-9-4-2-3-5-10(9)8-14-11(6-12)7-13/h2-3,9-13H,4-8H2,1H3
InChIKeyIMDFCEGJCZEQDH-UHFFFAOYSA-N
XLogP0.96
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.96
H-Bond Donors ≤ 52
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 2-[(6-methylcyclohex-3-en-1-yl)methoxy]propane-1,3-diol?
The IUPAC name of 2-[(6-methylcyclohex-3-en-1-yl)methoxy]propane-1,3-diol (CID 22634735) is 2-[(6-methylcyclohex-3-en-1-yl)methoxy]propane-1,3-diol.
What is the SMILES notation for 2-[(6-methylcyclohex-3-en-1-yl)methoxy]propane-1,3-diol?
The canonical SMILES for 2-[(6-methylcyclohex-3-en-1-yl)methoxy]propane-1,3-diol is CC1CC=CCC1COC(CO)CO.
What is the InChIKey of 2-[(6-methylcyclohex-3-en-1-yl)methoxy]propane-1,3-diol?
The InChIKey is IMDFCEGJCZEQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-9-4-2-3-5-10(9)8-14-11(6-12)7-13/h2-3,9-13H,4-8H2,1H3.
What are the key properties of 2-[(6-methylcyclohex-3-en-1-yl)methoxy]propane-1,3-diol?
2-[(6-methylcyclohex-3-en-1-yl)methoxy]propane-1,3-diol has a molecular weight of 200.28 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methylcyclohex-3-en-1-yl)methoxy]propane-1,3-diol is sourced from PubChem (CID 22634735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).