2-butyl-4,5-dihydro-1,3-dioxepine

C9H16O2 — CID 10909817

IUPAC2-butyl-4,5-dihydro-1,3-dioxepine
SMILESCCCCC1OC=CCCO1
InChIInChI=1S/C9H16O2/c1-2-3-6-9-10-7-4-5-8-11-9/h4,7,9H,2-3,5-6,8H2,1H3
InChIKeyVZXSTHMHZODTJA-UHFFFAOYSA-N
MW156.23 g/mol
LogP2.45
Rot. Bonds3

About 2-butyl-4,5-dihydro-1,3-dioxepine

2-butyl-4,5-dihydro-1,3-dioxepine (PubChem CID 10909817) has the molecular formula C9H16O2 and a molecular weight of 156.23 g/mol. Its IUPAC name is 2-butyl-4,5-dihydro-1,3-dioxepine.

Molecular Properties

Compound Name2-butyl-4,5-dihydro-1,3-dioxepine
PubChem CID10909817
Molecular FormulaC9H16O2
Molecular Weight156.23 g/mol
Exact Mass156.12
IUPAC Name2-butyl-4,5-dihydro-1,3-dioxepine
SMILESCCCCC1OC=CCCO1
InChIInChI=1S/C9H16O2/c1-2-3-6-9-10-7-4-5-8-11-9/h4,7,9H,2-3,5-6,8H2,1H3
InChIKeyVZXSTHMHZODTJA-UHFFFAOYSA-N
XLogP2.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromopropyl)-1,3-dioxolane;2-butyl-1,3-dioxolane
CID 169430441
(2R)-2-pentyl-3,4-dihydro-2H-pyran
CID 134882670
2-butyl-5-ethyl-1,3-dioxane
CID 89076507
2-butyloxirane;trimethylsilane
CID 174652516
(2R)-2-tert-butyl-4,5-dihydro-1,3-dioxepine
CID 11321086
2-propan-2-yl-4,5-dihydro-1,3-dioxepine
CID 10953620
(2R)-2-pentyloxirane
CID 11147691
cis-(1R,2R)-2-butylcyclopropan-1-ol
CID 14453673
cis-(1S,2S)-2-butylcyclopropan-1-ol
CID 14453674
2-butyl-5-propan-2-yl-1,3-dioxane
CID 89076519
2-butyl-4,6-dimethyl-1,3-dioxane
CID 13357259
3-butyl-1,2,4-trioxolane
CID 13492866

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4,5-dihydro-1,3-dioxepine?
The IUPAC name of 2-butyl-4,5-dihydro-1,3-dioxepine (CID 10909817) is 2-butyl-4,5-dihydro-1,3-dioxepine.
What is the SMILES notation for 2-butyl-4,5-dihydro-1,3-dioxepine?
The canonical SMILES for 2-butyl-4,5-dihydro-1,3-dioxepine is CCCCC1OC=CCCO1.
What is the InChIKey of 2-butyl-4,5-dihydro-1,3-dioxepine?
The InChIKey is VZXSTHMHZODTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-2-3-6-9-10-7-4-5-8-11-9/h4,7,9H,2-3,5-6,8H2,1H3.
What are the key properties of 2-butyl-4,5-dihydro-1,3-dioxepine?
2-butyl-4,5-dihydro-1,3-dioxepine has a molecular weight of 156.23 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4,5-dihydro-1,3-dioxepine is sourced from PubChem (CID 10909817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).