4-methoxy-5-methyldioxepane

C7H14O3 — CID 142607563

IUPAC4-methoxy-5-methyldioxepane
SMILESCOC1COOCCC1C
InChIInChI=1S/C7H14O3/c1-6-3-4-9-10-5-7(6)8-2/h6-7H,3-5H2,1-2H3
InChIKeyIHHXCAZWCZXJBJ-UHFFFAOYSA-N
MW146.19 g/mol
LogP0.99
Rot. Bonds1

About 4-methoxy-5-methyldioxepane

4-methoxy-5-methyldioxepane (PubChem CID 142607563) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 4-methoxy-5-methyldioxepane.

Molecular Properties

Compound Name4-methoxy-5-methyldioxepane
PubChem CID142607563
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name4-methoxy-5-methyldioxepane
SMILESCOC1COOCCC1C
InChIInChI=1S/C7H14O3/c1-6-3-4-9-10-5-7(6)8-2/h6-7H,3-5H2,1-2H3
InChIKeyIHHXCAZWCZXJBJ-UHFFFAOYSA-N
XLogP0.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethane;3-methoxy-4-methyloxane
CID 143656491
(3R)-3-methoxy-4-methyloxolane
CID 147902074
iodomethane;1-methoxy-2-methylcyclohexane
CID 168960472
trans-(1R,2R)-1-methoxy-2-methylcyclohexane
CID 12546407
ethane;1-methoxy-2-methylcyclopentane
CID 142110191
methane;1-methoxy-2-methylcyclohexane;2-methyloxirane;molecular hydrogen
CID 159918634
trans-(1S,2S)-1-methoxy-2-methylcyclopropane
CID 176834458
(1R,2R,4S)-2-methoxy-1,4-dimethylcyclohexane
CID 167287660
(2R,3S)-2-iodo-3-methoxyoxolane
CID 162786702
(1S,2S,3S)-1-methoxy-2,3-dimethylcyclopentane
CID 166889412
1,2-dimethoxy-3-methylcyclopentane
CID 57086988
1-methoxy-2,6,9-trimethylcyclododecane
CID 70879863

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-methyldioxepane?
The IUPAC name of 4-methoxy-5-methyldioxepane (CID 142607563) is 4-methoxy-5-methyldioxepane.
What is the SMILES notation for 4-methoxy-5-methyldioxepane?
The canonical SMILES for 4-methoxy-5-methyldioxepane is COC1COOCCC1C.
What is the InChIKey of 4-methoxy-5-methyldioxepane?
The InChIKey is IHHXCAZWCZXJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-6-3-4-9-10-5-7(6)8-2/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-methoxy-5-methyldioxepane?
4-methoxy-5-methyldioxepane has a molecular weight of 146.19 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-methyldioxepane is sourced from PubChem (CID 142607563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).