1-methyl-4-[2-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane

C18H30O4 — CID 58908062

IUPAC1-methyl-4-[2-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC12CCC(COCCOCC3CCC4(C)OC4C3)CC1O2
InChIInChI=1S/C18H30O4/c1-17-5-3-13(9-15(17)21-17)11-19-7-8-20-12-14-4-6-18(2)16(10-14)22-18/h13-16H,3-12H2,1-2H3
InChIKeyAHBALPDFEZQMSK-UHFFFAOYSA-N
MW310.43 g/mol
LogP2.93
Rot. Bonds7

About 1-methyl-4-[2-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane

1-methyl-4-[2-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 58908062) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 1-methyl-4-[2-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-methyl-4-[2-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID58908062
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name1-methyl-4-[2-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC12CCC(COCCOCC3CCC4(C)OC4C3)CC1O2
InChIInChI=1S/C18H30O4/c1-17-5-3-13(9-15(17)21-17)11-19-7-8-20-12-14-4-6-18(2)16(10-14)22-18/h13-16H,3-12H2,1-2H3
InChIKeyAHBALPDFEZQMSK-UHFFFAOYSA-N
XLogP2.93
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 52.93
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-methyl-4-[2-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane (CID 58908062) is 1-methyl-4-[2-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-methyl-4-[2-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-methyl-4-[2-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane is CC12CCC(COCCOCC3CCC4(C)OC4C3)CC1O2.
What is the InChIKey of 1-methyl-4-[2-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is AHBALPDFEZQMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-17-5-3-13(9-15(17)21-17)11-19-7-8-20-12-14-4-6-18(2)16(10-14)22-18/h13-16H,3-12H2,1-2H3.
What are the key properties of 1-methyl-4-[2-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
1-methyl-4-[2-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 310.43 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 58908062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).