3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-ethenyl-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethylperoxymethyl)cyclohexan-1-ol

C24H38O5 — CID 90918808

IUPAC3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-ethenyl-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethylperoxymethyl)cyclohexan-1-ol
SMILESC=CC1CC(COOCC2CCC3OC3C2)CCC1O.C=CC1CCC2OC2C1
InChIInChI=1S/C16H26O4.C8H12O/c1-2-13-7-11(3-5-14(13)17)9-18-19-10-12-4-6-15-16(8-12)20-15;1-2-6-3-4-7-8(5-6)9-7/h2,11-17H,1,3-10H2;2,6-8H,1,3-5H2
InChIKeyWGEIYXDKHDCANP-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.21
Rot. Bonds7

About 3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-ethenyl-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethylperoxymethyl)cyclohexan-1-ol

3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-ethenyl-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethylperoxymethyl)cyclohexan-1-ol (PubChem CID 90918808) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is 3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-ethenyl-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethylperoxymethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-ethenyl-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethylperoxymethyl)cyclohexan-1-ol
PubChem CID90918808
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-ethenyl-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethylperoxymethyl)cyclohexan-1-ol
SMILESC=CC1CC(COOCC2CCC3OC3C2)CCC1O.C=CC1CCC2OC2C1
InChIInChI=1S/C16H26O4.C8H12O/c1-2-13-7-11(3-5-14(13)17)9-18-19-10-12-4-6-15-16(8-12)20-15;1-2-6-3-4-7-8(5-6)9-7/h2,11-17H,1,3-10H2;2,6-8H,1,3-5H2
InChIKeyWGEIYXDKHDCANP-UHFFFAOYSA-N
XLogP4.21
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-prop-2-enoxyoxirane
CID 158723322
3-(ethoxymethyl)-7-oxabicyclo[4.1.0]heptane
CID 23517822
3-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 21422024
hexane-1,6-diol;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane
CID 87897648
4-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-[[(6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methoxymethyl]-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]cyclohexan-1-ol
CID 88917414
CID 22630444
CID 22630444
3-[(Z)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane
CID 160856686
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate
CID 59330504
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl prop-2-enoate
CID 160642606
3-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethylperoxy)propyl]-7-oxabicyclo[4.1.0]heptane
CID 141099335
2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethyl acetate
CID 59735622
10-ethenyl-3-(7-oxabicyclo[4.1.0]heptan-3-yl)-2,4-dioxaspiro[5.5]undecan-9-ol
CID 59097460

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-ethenyl-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethylperoxymethyl)cyclohexan-1-ol?
The IUPAC name of 3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-ethenyl-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethylperoxymethyl)cyclohexan-1-ol (CID 90918808) is 3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-ethenyl-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethylperoxymethyl)cyclohexan-1-ol.
What is the SMILES notation for 3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-ethenyl-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethylperoxymethyl)cyclohexan-1-ol?
The canonical SMILES for 3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-ethenyl-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethylperoxymethyl)cyclohexan-1-ol is C=CC1CC(COOCC2CCC3OC3C2)CCC1O.C=CC1CCC2OC2C1.
What is the InChIKey of 3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-ethenyl-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethylperoxymethyl)cyclohexan-1-ol?
The InChIKey is WGEIYXDKHDCANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4.C8H12O/c1-2-13-7-11(3-5-14(13)17)9-18-19-10-12-4-6-15-16(8-12)20-15;1-2-6-3-4-7-8(5-6)9-7/h2,11-17H,1,3-10H2;2,6-8H,1,3-5H2.
What are the key properties of 3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-ethenyl-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethylperoxymethyl)cyclohexan-1-ol?
3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-ethenyl-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethylperoxymethyl)cyclohexan-1-ol has a molecular weight of 406.56 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-ethenyl-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethylperoxymethyl)cyclohexan-1-ol is sourced from PubChem (CID 90918808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).