2-butyl-4,7-dihydro-1,3-dioxepine

C9H16O2 — CID 11051900

IUPAC2-butyl-4,7-dihydro-1,3-dioxepine
SMILESCCCCC1OCC=CCO1
InChIInChI=1S/C9H16O2/c1-2-3-6-9-10-7-4-5-8-11-9/h4-5,9H,2-3,6-8H2,1H3
InChIKeyULIXDQGIQLGTLN-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.11
Rot. Bonds3

About 2-butyl-4,7-dihydro-1,3-dioxepine

2-butyl-4,7-dihydro-1,3-dioxepine (PubChem CID 11051900) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2-butyl-4,7-dihydro-1,3-dioxepine.

Molecular Properties

Compound Name2-butyl-4,7-dihydro-1,3-dioxepine
PubChem CID11051900
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2-butyl-4,7-dihydro-1,3-dioxepine
SMILESCCCCC1OCC=CCO1
InChIInChI=1S/C9H16O2/c1-2-3-6-9-10-7-4-5-8-11-9/h4-5,9H,2-3,6-8H2,1H3
InChIKeyULIXDQGIQLGTLN-UHFFFAOYSA-N
XLogP2.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-Diethoxy-2-butene
CID 99778
4,7-Dihydro-2-isopropyl-1,3-dioxepin
CID 79447
trans-2-Butenal diethyl acetal
CID 6278424
1,3-Dioxepin, 2-(1-ethylpropyl)-4,7-dihydro-
CID 104472
2,4-Hexadiene, 1,1-diethoxy-
CID 5369044
Propionaldehyde dicrotyl acetal
CID 6437580
Hexadien-1-al diethyl acetal
CID 161560
2-Methyl-4,7-dihydro-1,3-dioxepine
CID 10351672
1,1-Bis[(prop-2-en-1-yl)oxy]butane
CID 329136
1,3-Dioxepin, 2-(1,1-dimethylethyl)-4,7-dihydro-
CID 11062630
1,3-Dioxepin, 2-hexyl-4,7-dihydro-
CID 109131
3-Butoxy-3-methoxy-1-propene
CID 13738680

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4,7-dihydro-1,3-dioxepine?
The IUPAC name of 2-butyl-4,7-dihydro-1,3-dioxepine (CID 11051900) is 2-butyl-4,7-dihydro-1,3-dioxepine.
What is the SMILES notation for 2-butyl-4,7-dihydro-1,3-dioxepine?
The canonical SMILES for 2-butyl-4,7-dihydro-1,3-dioxepine is CCCCC1OCC=CCO1.
What is the InChIKey of 2-butyl-4,7-dihydro-1,3-dioxepine?
The InChIKey is ULIXDQGIQLGTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-2-3-6-9-10-7-4-5-8-11-9/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of 2-butyl-4,7-dihydro-1,3-dioxepine?
2-butyl-4,7-dihydro-1,3-dioxepine has a molecular weight of 156.22 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4,7-dihydro-1,3-dioxepine is sourced from PubChem (CID 11051900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).