3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yloxy]butyl]-7-oxabicyclo[4.1.0]heptane

C20H34O3 — CID 23111986

IUPAC3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yloxy]butyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCC(CC1CCC2OC2C1)OC(CC)CC1CCC2OC2C1
InChIInChI=1S/C20H34O3/c1-3-15(9-13-5-7-17-19(11-13)22-17)21-16(4-2)10-14-6-8-18-20(12-14)23-18/h13-20H,3-12H2,1-2H3
InChIKeyFXCTUZMBYJCHOO-UHFFFAOYSA-N
MW322.49 g/mol
LogP4.48
Rot. Bonds8

About 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yloxy]butyl]-7-oxabicyclo[4.1.0]heptane

3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yloxy]butyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 23111986) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yloxy]butyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yloxy]butyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID23111986
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yloxy]butyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCC(CC1CCC2OC2C1)OC(CC)CC1CCC2OC2C1
InChIInChI=1S/C20H34O3/c1-3-15(9-13-5-7-17-19(11-13)22-17)21-16(4-2)10-14-6-8-18-20(12-14)23-18/h13-20H,3-12H2,1-2H3
InChIKeyFXCTUZMBYJCHOO-UHFFFAOYSA-N
XLogP4.48
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.48
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

7,7'-Dioxa-3,3'-bi(bicyclo[4.1.0]heptane)
CID 18952580
Epoxycyclohexylmethyl-3,4-epoxycyclohexane
CID 129713770
Ethyleneoxy 3,4-epoxycyclohexane
CID 129774595
4,4'-(Oxybis(methylene))bis(7-oxabicyclo(4.1.0)heptane)
CID 22381519
1-Methyl-3-(1-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-propyl-7-oxabicyclo[4.1.0]heptane
CID 59766006
3-Methyl-4-[(7-oxabicyclo[4.1.0]hept-3-ylmethoxy)methyl]-7-oxabicyclo[4.1.0]heptane
CID 235377
4,10-Dioxatetracyclo[5.5.0.03,5.09,11]dodecane
CID 11521145
3-[2-(7-Oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 13627563
3-[1-(7-Oxabicyclo[4.1.0]heptan-3-yl)propyl]-7-oxabicyclo[4.1.0]heptane
CID 17821421
2-Methyl-4-[(5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane
CID 17888171
3-[2,11-Dimethyl-10-(7-oxabicyclo[4.1.0]heptan-3-yl)dodecan-3-yl]-7-oxabicyclo[4.1.0]heptane
CID 17974293
3-[2,7-Dimethyl-6-(7-oxabicyclo[4.1.0]heptan-3-yl)octan-3-yl]-7-oxabicyclo[4.1.0]heptane
CID 17974295

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yloxy]butyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yloxy]butyl]-7-oxabicyclo[4.1.0]heptane (CID 23111986) is 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yloxy]butyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yloxy]butyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yloxy]butyl]-7-oxabicyclo[4.1.0]heptane is CCC(CC1CCC2OC2C1)OC(CC)CC1CCC2OC2C1.
What is the InChIKey of 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yloxy]butyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is FXCTUZMBYJCHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-3-15(9-13-5-7-17-19(11-13)22-17)21-16(4-2)10-14-6-8-18-20(12-14)23-18/h13-20H,3-12H2,1-2H3.
What are the key properties of 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yloxy]butyl]-7-oxabicyclo[4.1.0]heptane?
3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yloxy]butyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 322.49 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yloxy]butyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 23111986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).