3-[[4-[3-(oxiran-2-yl)propoxy]phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane

C18H24O4 — CID 58220390

IUPAC3-[[4-[3-(oxiran-2-yl)propoxy]phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane
SMILESc1cc(OCC2CCC3OC3C2)ccc1OCCCC1CO1
InChIInChI=1S/C18H24O4/c1(2-16-12-21-16)9-19-14-4-6-15(7-5-14)20-11-13-3-8-17-18(10-13)22-17/h4-7,13,16-18H,1-3,8-12H2
InChIKeyFVULOGOSNTYIDO-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.19
Rot. Bonds8

About 3-[[4-[3-(oxiran-2-yl)propoxy]phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane

3-[[4-[3-(oxiran-2-yl)propoxy]phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 58220390) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-[[4-[3-(oxiran-2-yl)propoxy]phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[[4-[3-(oxiran-2-yl)propoxy]phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID58220390
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name3-[[4-[3-(oxiran-2-yl)propoxy]phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane
SMILESc1cc(OCC2CCC3OC3C2)ccc1OCCCC1CO1
InChIInChI=1S/C18H24O4/c1(2-16-12-21-16)9-19-14-4-6-15(7-5-14)20-11-13-3-8-17-18(10-13)22-17/h4-7,13,16-18H,1-3,8-12H2
InChIKeyFVULOGOSNTYIDO-UHFFFAOYSA-N
XLogP3.19
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
CID 58220436
3-[[4-(3,4-difluorophenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane
CID 58220381
3-[[4-(4-pentylphenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane
CID 58220313
2-(3-phenoxypropyl)oxirane
CID 23468414
2-(butoxymethyl)oxirane;2-nonyloxirane;2-pentyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
CID 160512073
bis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 58220409
2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane
CID 87427426
3-[(2-methylphenoxy)methyl]-7-oxabicyclo[4.1.0]heptane
CID 23111982
3-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 21422024
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
7-oxabicyclo[4.1.0]heptane;2-(phenoxymethyl)oxirane
CID 158637466
[3,5-bis[dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silyl]phenyl]-dimethyl-[6-(oxiran-2-yl)hexyl]silane
CID 58654292

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(oxiran-2-yl)propoxy]phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[[4-[3-(oxiran-2-yl)propoxy]phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane (CID 58220390) is 3-[[4-[3-(oxiran-2-yl)propoxy]phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[[4-[3-(oxiran-2-yl)propoxy]phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[[4-[3-(oxiran-2-yl)propoxy]phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane is c1cc(OCC2CCC3OC3C2)ccc1OCCCC1CO1.
What is the InChIKey of 3-[[4-[3-(oxiran-2-yl)propoxy]phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is FVULOGOSNTYIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1(2-16-12-21-16)9-19-14-4-6-15(7-5-14)20-11-13-3-8-17-18(10-13)22-17/h4-7,13,16-18H,1-3,8-12H2.
What are the key properties of 3-[[4-[3-(oxiran-2-yl)propoxy]phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
3-[[4-[3-(oxiran-2-yl)propoxy]phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 304.39 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(oxiran-2-yl)propoxy]phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 58220390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).