4-[[4-(3,3-dimethyloxetan-2-yl)phenoxy]methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane

C19H26O3 — CID 58165323

IUPAC4-[[4-(3,3-dimethyloxetan-2-yl)phenoxy]methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCC1(C)COC1c1ccc(OCC2CCC3(C)OC3C2)cc1
InChIInChI=1S/C19H26O3/c1-18(2)12-21-17(18)14-4-6-15(7-5-14)20-11-13-8-9-19(3)16(10-13)22-19/h4-7,13,16-17H,8-12H2,1-3H3
InChIKeyUCZZASLUAPKBLU-UHFFFAOYSA-N
MW302.41 g/mol
LogP4.12
Rot. Bonds4

About 4-[[4-(3,3-dimethyloxetan-2-yl)phenoxy]methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane

4-[[4-(3,3-dimethyloxetan-2-yl)phenoxy]methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 58165323) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 4-[[4-(3,3-dimethyloxetan-2-yl)phenoxy]methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name4-[[4-(3,3-dimethyloxetan-2-yl)phenoxy]methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane
PubChem CID58165323
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name4-[[4-(3,3-dimethyloxetan-2-yl)phenoxy]methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCC1(C)COC1c1ccc(OCC2CCC3(C)OC3C2)cc1
InChIInChI=1S/C19H26O3/c1-18(2)12-21-17(18)14-4-6-15(7-5-14)20-11-13-8-9-19(3)16(10-13)22-19/h4-7,13,16-17H,8-12H2,1-3H3
InChIKeyUCZZASLUAPKBLU-UHFFFAOYSA-N
XLogP4.12
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[(1S)-cyclohex-3-en-1-yl]methoxy]phenyl]-3,3-dimethyloxetane
CID 118214174
2-[4-[3-[4-(3,3-dimethyloxetan-2-yl)phenoxy]-2-methylpropyl]phenyl]-3,3-dimethyloxetane
CID 143239781
2-(4-butan-2-yloxyphenyl)-3,3-dimethyloxetane
CID 71104332
3-O-[[(1S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 1-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] propanedioate
CID 89141397
methane;1-methyl-4-[(4-methylcyclohex-3-en-1-yl)methoxymethyl]cyclohexene;1-methyl-4-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 158402978
(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 5-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate
CID 143221226
2-[3-chloro-4-(oxiran-2-ylmethoxy)phenyl]-3,3-dimethyloxetane
CID 58165318
2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane
CID 70936321
2-[4-[1-[4-(2,2-dimethylcyclobutyl)-2-methylphenoxy]propan-2-yloxy]-3-methylphenyl]-3,3-dimethyloxetane
CID 143239785
6-methyl-N-[1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide
CID 89059492
3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-methyldiazirine
CID 118975113
1-(cyclopropylmethoxy)-4-(4-methylcyclohexyl)benzene
CID 21137247

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,3-dimethyloxetan-2-yl)phenoxy]methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 4-[[4-(3,3-dimethyloxetan-2-yl)phenoxy]methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane (CID 58165323) is 4-[[4-(3,3-dimethyloxetan-2-yl)phenoxy]methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 4-[[4-(3,3-dimethyloxetan-2-yl)phenoxy]methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 4-[[4-(3,3-dimethyloxetan-2-yl)phenoxy]methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane is CC1(C)COC1c1ccc(OCC2CCC3(C)OC3C2)cc1.
What is the InChIKey of 4-[[4-(3,3-dimethyloxetan-2-yl)phenoxy]methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is UCZZASLUAPKBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-18(2)12-21-17(18)14-4-6-15(7-5-14)20-11-13-8-9-19(3)16(10-13)22-19/h4-7,13,16-17H,8-12H2,1-3H3.
What are the key properties of 4-[[4-(3,3-dimethyloxetan-2-yl)phenoxy]methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
4-[[4-(3,3-dimethyloxetan-2-yl)phenoxy]methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 302.41 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,3-dimethyloxetan-2-yl)phenoxy]methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 58165323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).