7-pent-1-enyl-1,5-benzodioxepin-3-one

C14H16O3 — CID 75295641

IUPAC7-pent-1-enyl-1,5-benzodioxepin-3-one
SMILESCCCC=Cc1ccc2c(c1)OCC(=O)CO2
InChIInChI=1S/C14H16O3/c1-2-3-4-5-11-6-7-13-14(8-11)17-10-12(15)9-16-13/h4-8H,2-3,9-10H2,1H3
InChIKeyDGACKSFHXOGZEE-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.84
Rot. Bonds3

About 7-pent-1-enyl-1,5-benzodioxepin-3-one

7-pent-1-enyl-1,5-benzodioxepin-3-one (PubChem CID 75295641) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 7-pent-1-enyl-1,5-benzodioxepin-3-one.

Molecular Properties

Compound Name7-pent-1-enyl-1,5-benzodioxepin-3-one
PubChem CID75295641
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name7-pent-1-enyl-1,5-benzodioxepin-3-one
SMILESCCCC=Cc1ccc2c(c1)OCC(=O)CO2
InChIInChI=1S/C14H16O3/c1-2-3-4-5-11-6-7-13-14(8-11)17-10-12(15)9-16-13/h4-8H,2-3,9-10H2,1H3
InChIKeyDGACKSFHXOGZEE-UHFFFAOYSA-N
XLogP2.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-pent-1-enyl-1,5-benzodioxepin-3-one?
The IUPAC name of 7-pent-1-enyl-1,5-benzodioxepin-3-one (CID 75295641) is 7-pent-1-enyl-1,5-benzodioxepin-3-one.
What is the SMILES notation for 7-pent-1-enyl-1,5-benzodioxepin-3-one?
The canonical SMILES for 7-pent-1-enyl-1,5-benzodioxepin-3-one is CCCC=Cc1ccc2c(c1)OCC(=O)CO2.
What is the InChIKey of 7-pent-1-enyl-1,5-benzodioxepin-3-one?
The InChIKey is DGACKSFHXOGZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-2-3-4-5-11-6-7-13-14(8-11)17-10-12(15)9-16-13/h4-8H,2-3,9-10H2,1H3.
What are the key properties of 7-pent-1-enyl-1,5-benzodioxepin-3-one?
7-pent-1-enyl-1,5-benzodioxepin-3-one has a molecular weight of 232.28 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pent-1-enyl-1,5-benzodioxepin-3-one is sourced from PubChem (CID 75295641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).