4-heptoxy-1-methyl-7-oxabicyclo[4.1.0]heptane

C14H26O2 — CID 59735511

IUPAC4-heptoxy-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCCOC1CCC2(C)OC2C1
InChIInChI=1S/C14H26O2/c1-3-4-5-6-7-10-15-12-8-9-14(2)13(11-12)16-14/h12-13H,3-11H2,1-2H3
InChIKeyXGKSNOWYTBCPNT-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.68
Rot. Bonds7

About 4-heptoxy-1-methyl-7-oxabicyclo[4.1.0]heptane

4-heptoxy-1-methyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 59735511) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 4-heptoxy-1-methyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name4-heptoxy-1-methyl-7-oxabicyclo[4.1.0]heptane
PubChem CID59735511
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name4-heptoxy-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCCOC1CCC2(C)OC2C1
InChIInChI=1S/C14H26O2/c1-3-4-5-6-7-10-15-12-8-9-14(2)13(11-12)16-14/h12-13H,3-11H2,1-2H3
InChIKeyXGKSNOWYTBCPNT-UHFFFAOYSA-N
XLogP3.68
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,2,4,8-Diepoxy-p-menthane
CID 58785471
[(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
CID 10535605
(6-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
CID 15748111
7-Oxabicyclo[4.1.0]heptan-3-ol, 6-methyl-
CID 45120444
tert-butyl-dimethyl-[[(3R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]silane
CID 11230258
[(3R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
CID 11332711
6-Methoxy-1-oxaspiro[2,5]octane
CID 15329490
[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
CID 15748112
3-(3-Ethoxypropoxymethyl)-7-oxabicyclo[4.1.0]heptane
CID 20662820
3-[(2-Methylpropan-2-yl)oxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 23111977
3-Decoxy-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 58963662
4-Decoxy-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 58963672

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-1-methyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 4-heptoxy-1-methyl-7-oxabicyclo[4.1.0]heptane (CID 59735511) is 4-heptoxy-1-methyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 4-heptoxy-1-methyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 4-heptoxy-1-methyl-7-oxabicyclo[4.1.0]heptane is CCCCCCCOC1CCC2(C)OC2C1.
What is the InChIKey of 4-heptoxy-1-methyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is XGKSNOWYTBCPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-3-4-5-6-7-10-15-12-8-9-14(2)13(11-12)16-14/h12-13H,3-11H2,1-2H3.
What are the key properties of 4-heptoxy-1-methyl-7-oxabicyclo[4.1.0]heptane?
4-heptoxy-1-methyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 226.36 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-1-methyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 59735511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).