3,7-dimethoxy-3-methyldioxepane

C8H16O4 — CID 12679478

IUPAC3,7-dimethoxy-3-methyldioxepane
SMILESCOC1CCCC(C)(OC)OO1
InChIInChI=1S/C8H16O4/c1-8(10-3)6-4-5-7(9-2)11-12-8/h7H,4-6H2,1-3H3
InChIKeyVKCQYELNLYNCBV-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.45
Rot. Bonds2

About 3,7-dimethoxy-3-methyldioxepane

3,7-dimethoxy-3-methyldioxepane (PubChem CID 12679478) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3,7-dimethoxy-3-methyldioxepane.

Molecular Properties

Compound Name3,7-dimethoxy-3-methyldioxepane
PubChem CID12679478
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name3,7-dimethoxy-3-methyldioxepane
SMILESCOC1CCCC(C)(OC)OO1
InChIInChI=1S/C8H16O4/c1-8(10-3)6-4-5-7(9-2)11-12-8/h7H,4-6H2,1-3H3
InChIKeyVKCQYELNLYNCBV-UHFFFAOYSA-N
XLogP1.45
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,6R)-6-methoxy-3-methyldioxan-3-ol
CID 119098312
5-methoxy-2,2-dimethyloxolane
CID 19753537
3-(bromomethyl)-7-methoxy-3,7-dimethyldioxepane
CID 10658507
(3R,5S)-5-methoxy-3-methyldioxolan-3-ol
CID 11412410
2-methoxy-6-methyl-6-[6-methyl-6-(oxonan-2-yloxy)oxecan-2-yl]oxyoxecane
CID 123438419
2-methoxyoxepane
CID 24974084
2-cyclohexyl-4-methoxy-2-methyloxetane
CID 123235119
cis-(1S,2S)-1-bromo-2-methoxy-1-methylcyclopentane
CID 101131574
cis-(1R,2R)-1-bromo-2-methoxy-1-methylcyclopentane
CID 130883538
N-[(2,5-dimethoxyoxolan-2-yl)methyl]acetamide
CID 10888981
2-methoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran
CID 15312619
(2R,4aR,8aS)-2,4a-dimethoxy-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran
CID 102151164

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethoxy-3-methyldioxepane?
The IUPAC name of 3,7-dimethoxy-3-methyldioxepane (CID 12679478) is 3,7-dimethoxy-3-methyldioxepane.
What is the SMILES notation for 3,7-dimethoxy-3-methyldioxepane?
The canonical SMILES for 3,7-dimethoxy-3-methyldioxepane is COC1CCCC(C)(OC)OO1.
What is the InChIKey of 3,7-dimethoxy-3-methyldioxepane?
The InChIKey is VKCQYELNLYNCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-8(10-3)6-4-5-7(9-2)11-12-8/h7H,4-6H2,1-3H3.
What are the key properties of 3,7-dimethoxy-3-methyldioxepane?
3,7-dimethoxy-3-methyldioxepane has a molecular weight of 176.21 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethoxy-3-methyldioxepane is sourced from PubChem (CID 12679478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).