1-benzyl-3-methyl-2,4-dioxabicyclo[1.1.0]butane

C10H10O2 — CID 141419517

IUPAC1-benzyl-3-methyl-2,4-dioxabicyclo[1.1.0]butane
SMILESCC12OC1(Cc1ccccc1)O2
InChIInChI=1S/C10H10O2/c1-9-10(11-9,12-9)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyTVWNUNYUSFXQSR-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.70
Rot. Bonds2

About 1-benzyl-3-methyl-2,4-dioxabicyclo[1.1.0]butane

1-benzyl-3-methyl-2,4-dioxabicyclo[1.1.0]butane (PubChem CID 141419517) has the molecular formula C10H10O2 and a molecular weight of 162.19 g/mol. Its IUPAC name is 1-benzyl-3-methyl-2,4-dioxabicyclo[1.1.0]butane.

Molecular Properties

Compound Name1-benzyl-3-methyl-2,4-dioxabicyclo[1.1.0]butane
PubChem CID141419517
Molecular FormulaC10H10O2
Molecular Weight162.19 g/mol
Exact Mass162.07
IUPAC Name1-benzyl-3-methyl-2,4-dioxabicyclo[1.1.0]butane
SMILESCC12OC1(Cc1ccccc1)O2
InChIInChI=1S/C10H10O2/c1-9-10(11-9,12-9)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyTVWNUNYUSFXQSR-UHFFFAOYSA-N
XLogP1.70
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-benzyl-3-methyl-2,4-dioxabicyclo[1.1.0]butane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzyl-3-methyloxiran-2-amine
CID 130712281
2-benzyl-2-(2-benzyloxiran-2-yl)oxirane
CID 174859791
(3S,6R)-7-benzyl-1,3,6-trimethyl-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane
CID 57337092
3-benzyl-5,5-difluoro-3-methyl-1,4,2-dioxazolidine
CID 166468732
3-benzyl-2,2,5,5-tetramethyloxolan-3-ol
CID 79928120
2-benzyl-2,5,5-trimethyl-1,3-oxazolidine
CID 117228986
1-benzyl-N-tert-butylcyclopropan-1-amine
CID 143056256
2-benzyl-2,6,6-trimethylmorpholine
CID 65126692
2-benzyl-3-ethyloxiran-2-ol
CID 141291266
[(1S,2R)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475475
[(1S,2S)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475476
2,2-dibenzyl-3,4-dimethyloxetan-3-amine
CID 169032077

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-2,4-dioxabicyclo[1.1.0]butane?
The IUPAC name of 1-benzyl-3-methyl-2,4-dioxabicyclo[1.1.0]butane (CID 141419517) is 1-benzyl-3-methyl-2,4-dioxabicyclo[1.1.0]butane.
What is the SMILES notation for 1-benzyl-3-methyl-2,4-dioxabicyclo[1.1.0]butane?
The canonical SMILES for 1-benzyl-3-methyl-2,4-dioxabicyclo[1.1.0]butane is CC12OC1(Cc1ccccc1)O2.
What is the InChIKey of 1-benzyl-3-methyl-2,4-dioxabicyclo[1.1.0]butane?
The InChIKey is TVWNUNYUSFXQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2/c1-9-10(11-9,12-9)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of 1-benzyl-3-methyl-2,4-dioxabicyclo[1.1.0]butane?
1-benzyl-3-methyl-2,4-dioxabicyclo[1.1.0]butane has a molecular weight of 162.19 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-2,4-dioxabicyclo[1.1.0]butane is sourced from PubChem (CID 141419517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).