3-methyl-4-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane

C17H28O4 — CID 21422025

IUPAC3-methyl-4-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC1CC2OC2CC1COCOCC1CC2OC2CC1C
InChIInChI=1S/C17H28O4/c1-10-3-14-16(20-14)5-12(10)7-18-9-19-8-13-6-17-15(21-17)4-11(13)2/h10-17H,3-9H2,1-2H3
InChIKeyVLIAJZHITAFOJA-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.60
Rot. Bonds6

About 3-methyl-4-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane

3-methyl-4-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 21422025) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-methyl-4-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-methyl-4-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID21422025
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name3-methyl-4-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC1CC2OC2CC1COCOCC1CC2OC2CC1C
InChIInChI=1S/C17H28O4/c1-10-3-14-16(20-14)5-12(10)7-18-9-19-8-13-6-17-15(21-17)4-11(13)2/h10-17H,3-9H2,1-2H3
InChIKeyVLIAJZHITAFOJA-UHFFFAOYSA-N
XLogP2.60
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-methyl-4-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane (CID 21422025) is 3-methyl-4-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-methyl-4-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-methyl-4-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane is CC1CC2OC2CC1COCOCC1CC2OC2CC1C.
What is the InChIKey of 3-methyl-4-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is VLIAJZHITAFOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-10-3-14-16(20-14)5-12(10)7-18-9-19-8-13-6-17-15(21-17)4-11(13)2/h10-17H,3-9H2,1-2H3.
What are the key properties of 3-methyl-4-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
3-methyl-4-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 296.41 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 21422025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).