bicyclo[4.1.0]hepta-1,3,5-triene;methoxymethanol

C9H12O2 — CID 174438121

IUPACbicyclo[4.1.0]hepta-1,3,5-triene;methoxymethanol
SMILESCOCO.c1ccc2c(c1)C2
InChIInChI=1S/C7H6.C2H6O2/c1-2-4-7-5-6(7)3-1;1-4-2-3/h1-4H,5H2;3H,2H2,1H3
InChIKeyFKCPFGYGDUXKKR-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.17
Rot. Bonds1

About bicyclo[4.1.0]hepta-1,3,5-triene;methoxymethanol

bicyclo[4.1.0]hepta-1,3,5-triene;methoxymethanol (PubChem CID 174438121) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is bicyclo[4.1.0]hepta-1,3,5-triene;methoxymethanol.

Molecular Properties

Compound Namebicyclo[4.1.0]hepta-1,3,5-triene;methoxymethanol
PubChem CID174438121
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Namebicyclo[4.1.0]hepta-1,3,5-triene;methoxymethanol
SMILESCOCO.c1ccc2c(c1)C2
InChIInChI=1S/C7H6.C2H6O2/c1-2-4-7-5-6(7)3-1;1-4-2-3/h1-4H,5H2;3H,2H2,1H3
InChIKeyFKCPFGYGDUXKKR-UHFFFAOYSA-N
XLogP1.17
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-Ethoxyethanol;toluene
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CID 19848099

Frequently Asked Questions

What is the IUPAC name of bicyclo[4.1.0]hepta-1,3,5-triene;methoxymethanol?
The IUPAC name of bicyclo[4.1.0]hepta-1,3,5-triene;methoxymethanol (CID 174438121) is bicyclo[4.1.0]hepta-1,3,5-triene;methoxymethanol.
What is the SMILES notation for bicyclo[4.1.0]hepta-1,3,5-triene;methoxymethanol?
The canonical SMILES for bicyclo[4.1.0]hepta-1,3,5-triene;methoxymethanol is COCO.c1ccc2c(c1)C2.
What is the InChIKey of bicyclo[4.1.0]hepta-1,3,5-triene;methoxymethanol?
The InChIKey is FKCPFGYGDUXKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6.C2H6O2/c1-2-4-7-5-6(7)3-1;1-4-2-3/h1-4H,5H2;3H,2H2,1H3.
What are the key properties of bicyclo[4.1.0]hepta-1,3,5-triene;methoxymethanol?
bicyclo[4.1.0]hepta-1,3,5-triene;methoxymethanol has a molecular weight of 152.19 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.1.0]hepta-1,3,5-triene;methoxymethanol is sourced from PubChem (CID 174438121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).