4-butylidene-4aH-benzo[d][1,3]benzodioxepin-6-one

C17H16O3 — CID 70415988

IUPAC4-butylidene-4aH-benzo[d][1,3]benzodioxepin-6-one
SMILESCCCC=C1C=CC=C2c3ccccc3OC(=O)OC12
InChIInChI=1S/C17H16O3/c1-2-3-7-12-8-6-10-14-13-9-4-5-11-15(13)19-17(18)20-16(12)14/h4-11,16H,2-3H2,1H3
InChIKeyZYDOKVOXIIGMNT-UHFFFAOYSA-N
MW268.31 g/mol
LogP4.26
Rot. Bonds2

About 4-butylidene-4aH-benzo[d][1,3]benzodioxepin-6-one

4-butylidene-4aH-benzo[d][1,3]benzodioxepin-6-one (PubChem CID 70415988) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-butylidene-4aH-benzo[d][1,3]benzodioxepin-6-one.

Molecular Properties

Compound Name4-butylidene-4aH-benzo[d][1,3]benzodioxepin-6-one
PubChem CID70415988
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name4-butylidene-4aH-benzo[d][1,3]benzodioxepin-6-one
SMILESCCCC=C1C=CC=C2c3ccccc3OC(=O)OC12
InChIInChI=1S/C17H16O3/c1-2-3-7-12-8-6-10-14-13-9-4-5-11-15(13)19-17(18)20-16(12)14/h4-11,16H,2-3H2,1H3
InChIKeyZYDOKVOXIIGMNT-UHFFFAOYSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butylidene-4aH-benzo[d][1,3]benzodioxepin-6-one?
The IUPAC name of 4-butylidene-4aH-benzo[d][1,3]benzodioxepin-6-one (CID 70415988) is 4-butylidene-4aH-benzo[d][1,3]benzodioxepin-6-one.
What is the SMILES notation for 4-butylidene-4aH-benzo[d][1,3]benzodioxepin-6-one?
The canonical SMILES for 4-butylidene-4aH-benzo[d][1,3]benzodioxepin-6-one is CCCC=C1C=CC=C2c3ccccc3OC(=O)OC12.
What is the InChIKey of 4-butylidene-4aH-benzo[d][1,3]benzodioxepin-6-one?
The InChIKey is ZYDOKVOXIIGMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-2-3-7-12-8-6-10-14-13-9-4-5-11-15(13)19-17(18)20-16(12)14/h4-11,16H,2-3H2,1H3.
What are the key properties of 4-butylidene-4aH-benzo[d][1,3]benzodioxepin-6-one?
4-butylidene-4aH-benzo[d][1,3]benzodioxepin-6-one has a molecular weight of 268.31 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylidene-4aH-benzo[d][1,3]benzodioxepin-6-one is sourced from PubChem (CID 70415988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).