3-[(2-methyloxan-4-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane

C15H26O4 — CID 145238126

IUPAC3-[(2-methyloxan-4-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC1CC(COCOCC2CCC3OC3C2)CCO1
InChIInChI=1S/C15H26O4/c1-11-6-13(4-5-18-11)9-17-10-16-8-12-2-3-14-15(7-12)19-14/h11-15H,2-10H2,1H3
InChIKeyLVGQELSJXCEPRO-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.36
Rot. Bonds6

About 3-[(2-methyloxan-4-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane

3-[(2-methyloxan-4-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 145238126) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-[(2-methyloxan-4-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[(2-methyloxan-4-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID145238126
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name3-[(2-methyloxan-4-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC1CC(COCOCC2CCC3OC3C2)CCO1
InChIInChI=1S/C15H26O4/c1-11-6-13(4-5-18-11)9-17-10-16-8-12-2-3-14-15(7-12)19-14/h11-15H,2-10H2,1H3
InChIKeyLVGQELSJXCEPRO-UHFFFAOYSA-N
XLogP2.36
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.36
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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Related Compounds

3-[2-[2-(2-methyloxan-4-yl)ethoxy]ethyl]-7-oxabicyclo[4.1.0]heptane
CID 129170875
3-(ethoxymethyl)-7-oxabicyclo[4.1.0]heptane
CID 23517822
5-O-[(2-methyloxan-4-yl)methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 2-methylpentanedioate
CID 156511246
[dimethyl-[2-(2-methyloxan-4-yl)ethyl]-λ4-sulfanyl]oxy-dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane
CID 163544853
ethane;(2-methyloxan-4-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 142894147
3-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 21422024
[4-[(2-methyloxane-4-carbonyl)oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 118214226
hexane-1,6-diol;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane
CID 87897648
4-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-[[(6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methoxymethyl]-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]cyclohexan-1-ol
CID 88917414
2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethyl acetate
CID 59735622
2-[butyl-[[butyl-[2-[2-(2-methyloxan-4-yl)acetyl]oxyethyl]amino]disulfanyl]amino]ethyl 2-(7-oxabicyclo[4.1.0]heptan-3-yl)acetate
CID 170107844
[(2S,4R)-2-methyloxan-4-yl]methanamine
CID 95335813

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyloxan-4-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[(2-methyloxan-4-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane (CID 145238126) is 3-[(2-methyloxan-4-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[(2-methyloxan-4-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[(2-methyloxan-4-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane is CC1CC(COCOCC2CCC3OC3C2)CCO1.
What is the InChIKey of 3-[(2-methyloxan-4-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is LVGQELSJXCEPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-11-6-13(4-5-18-11)9-17-10-16-8-12-2-3-14-15(7-12)19-14/h11-15H,2-10H2,1H3.
What are the key properties of 3-[(2-methyloxan-4-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
3-[(2-methyloxan-4-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 270.37 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyloxan-4-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 145238126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).