3-methyl-3-[3-[3-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoxy]prop-1-enyl]-7-oxabicyclo[4.1.0]heptane

C20H30O3 — CID 175703569

IUPAC3-methyl-3-[3-[3-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoxy]prop-1-enyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC1(C=CCOCC=CC2(C)CCC3OC3C2)CCC2OC2C1
InChIInChI=1S/C20H30O3/c1-19(9-5-15-17(13-19)22-15)7-3-11-21-12-4-8-20(2)10-6-16-18(14-20)23-16/h3-4,7-8,15-18H,5-6,9-14H2,1-2H3
InChIKeyZADBUPWCAKSBAR-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.03
Rot. Bonds6

About 3-methyl-3-[3-[3-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoxy]prop-1-enyl]-7-oxabicyclo[4.1.0]heptane

3-methyl-3-[3-[3-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoxy]prop-1-enyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 175703569) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-methyl-3-[3-[3-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoxy]prop-1-enyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-methyl-3-[3-[3-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoxy]prop-1-enyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID175703569
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name3-methyl-3-[3-[3-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoxy]prop-1-enyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC1(C=CCOCC=CC2(C)CCC3OC3C2)CCC2OC2C1
InChIInChI=1S/C20H30O3/c1-19(9-5-15-17(13-19)22-15)7-3-11-21-12-4-8-20(2)10-6-16-18(14-20)23-16/h3-4,7-8,15-18H,5-6,9-14H2,1-2H3
InChIKeyZADBUPWCAKSBAR-UHFFFAOYSA-N
XLogP4.03
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-3-[3-[3-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoxy]prop-1-enyl]-7-oxabicyclo[4.1.0]heptane with MolForge

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Related Compounds

but-2-enyl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 141255447
(1S,6S)-3,3-dimethyl-7-oxabicyclo[4.1.0]heptane
CID 98113382
(1S,6R)-3-methyl-3-pentoxy-7-oxabicyclo[4.1.0]heptane
CID 174589091
bis[(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate
CID 54210343
3-methyl-3-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)oxy]-7-oxabicyclo[4.1.0]heptane
CID 152585972
spiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane]
CID 13062431
[3-methyl-2-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptan-3-yl] formate
CID 175256093
3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carbaldehyde
CID 173093624
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58761509
3,3-bis(methoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 146049054
(1S,3R,5R,7S)-1,7-dimethyl-4,8-dioxatricyclo[5.1.0.03,5]octane
CID 98095280
2,3-dimethyl-2-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87172735

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[3-[3-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoxy]prop-1-enyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-methyl-3-[3-[3-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoxy]prop-1-enyl]-7-oxabicyclo[4.1.0]heptane (CID 175703569) is 3-methyl-3-[3-[3-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoxy]prop-1-enyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-methyl-3-[3-[3-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoxy]prop-1-enyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-methyl-3-[3-[3-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoxy]prop-1-enyl]-7-oxabicyclo[4.1.0]heptane is CC1(C=CCOCC=CC2(C)CCC3OC3C2)CCC2OC2C1.
What is the InChIKey of 3-methyl-3-[3-[3-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoxy]prop-1-enyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is ZADBUPWCAKSBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-19(9-5-15-17(13-19)22-15)7-3-11-21-12-4-8-20(2)10-6-16-18(14-20)23-16/h3-4,7-8,15-18H,5-6,9-14H2,1-2H3.
What are the key properties of 3-methyl-3-[3-[3-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoxy]prop-1-enyl]-7-oxabicyclo[4.1.0]heptane?
3-methyl-3-[3-[3-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoxy]prop-1-enyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 318.46 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[3-[3-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoxy]prop-1-enyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 175703569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).