1-methyl-4-[5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]pentoxy]-7-oxabicyclo[4.1.0]heptane

C20H34O4 — CID 58879076

IUPAC1-methyl-4-[5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]pentoxy]-7-oxabicyclo[4.1.0]heptane
SMILESCC12CCC(COCCCCCOC3CCC4(C)OC4C3)CC1O2
InChIInChI=1S/C20H34O4/c1-19-8-6-15(12-17(19)23-19)14-21-10-4-3-5-11-22-16-7-9-20(2)18(13-16)24-20/h15-18H,3-14H2,1-2H3
InChIKeyPKFATDACLADPBN-UHFFFAOYSA-N
MW338.49 g/mol
LogP3.86
Rot. Bonds9

About 1-methyl-4-[5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]pentoxy]-7-oxabicyclo[4.1.0]heptane

1-methyl-4-[5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]pentoxy]-7-oxabicyclo[4.1.0]heptane (PubChem CID 58879076) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 1-methyl-4-[5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]pentoxy]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-methyl-4-[5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]pentoxy]-7-oxabicyclo[4.1.0]heptane
PubChem CID58879076
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name1-methyl-4-[5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]pentoxy]-7-oxabicyclo[4.1.0]heptane
SMILESCC12CCC(COCCCCCOC3CCC4(C)OC4C3)CC1O2
InChIInChI=1S/C20H34O4/c1-19-8-6-15(12-17(19)23-19)14-21-10-4-3-5-11-22-16-7-9-20(2)18(13-16)24-20/h15-18H,3-14H2,1-2H3
InChIKeyPKFATDACLADPBN-UHFFFAOYSA-N
XLogP3.86
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.86
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

Ethyleneoxy 3,4-epoxycyclohexane
CID 129774595
cis-1,2:4,5-Diepoxy-p-Menthane
CID 536087
3,3'-[Oxybis(methylene)]bis(6-methyl-7-oxabicyclo[4.1.0]heptane)
CID 20158130
3-[2,2-Bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)butoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 20662818
3-(7-Oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxabicyclo[4.1.0]heptane
CID 21422022
3,3'-[Butane-1,4-diylbis(oxymethylene)]bis(7-oxabicyclo[4.1.0]heptane)
CID 21422024
3-[2-[1-(7-Oxabicyclo[4.1.0]heptan-3-yl)butan-2-yloxy]butyl]-7-oxabicyclo[4.1.0]heptane
CID 23111986
3-[4-(7-Oxabicyclo[4.1.0]heptan-3-ylmethoxy)but-2-ynoxy]-7-oxabicyclo[4.1.0]heptane
CID 53815126
1,4,4-Trimethyl-2-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethoxy]-7-oxabicyclo[4.1.0]heptane
CID 57574114
1-Methyl-2-(1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl)-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane
CID 57574140
1-Methyl-5-[2-[(6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)oxy]ethoxy]-7-oxabicyclo[4.1.0]heptane
CID 57574145
1,4,4-Trimethyl-2-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-7-oxabicyclo[4.1.0]heptane
CID 57574156

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]pentoxy]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-methyl-4-[5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]pentoxy]-7-oxabicyclo[4.1.0]heptane (CID 58879076) is 1-methyl-4-[5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]pentoxy]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-methyl-4-[5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]pentoxy]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-methyl-4-[5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]pentoxy]-7-oxabicyclo[4.1.0]heptane is CC12CCC(COCCCCCOC3CCC4(C)OC4C3)CC1O2.
What is the InChIKey of 1-methyl-4-[5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]pentoxy]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is PKFATDACLADPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-19-8-6-15(12-17(19)23-19)14-21-10-4-3-5-11-22-16-7-9-20(2)18(13-16)24-20/h15-18H,3-14H2,1-2H3.
What are the key properties of 1-methyl-4-[5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]pentoxy]-7-oxabicyclo[4.1.0]heptane?
1-methyl-4-[5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]pentoxy]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 338.49 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]pentoxy]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 58879076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).