acetic acid;benzo[d][1]benzoxepin-7-one

C16H14O4 — CID 70307901

IUPACacetic acid;benzo[d][1]benzoxepin-7-one
SMILESCC(=O)O.O=C1COc2ccccc2-c2ccccc21
InChIInChI=1S/C14H10O2.C2H4O2/c15-13-9-16-14-8-4-3-7-12(14)10-5-1-2-6-11(10)13;1-2(3)4/h1-8H,9H2;1H3,(H,3,4)
InChIKeyGTSQOGHTTLYMCA-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.02
Rot. Bonds

About acetic acid;benzo[d][1]benzoxepin-7-one

acetic acid;benzo[d][1]benzoxepin-7-one (PubChem CID 70307901) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is acetic acid;benzo[d][1]benzoxepin-7-one.

Molecular Properties

Compound Nameacetic acid;benzo[d][1]benzoxepin-7-one
PubChem CID70307901
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Nameacetic acid;benzo[d][1]benzoxepin-7-one
SMILESCC(=O)O.O=C1COc2ccccc2-c2ccccc21
InChIInChI=1S/C14H10O2.C2H4O2/c15-13-9-16-14-8-4-3-7-12(14)10-5-1-2-6-11(10)13;1-2(3)4/h1-8H,9H2;1H3,(H,3,4)
InChIKeyGTSQOGHTTLYMCA-UHFFFAOYSA-N
XLogP3.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetic acid;benzo[d][1]benzoxepin-7-one?
The IUPAC name of acetic acid;benzo[d][1]benzoxepin-7-one (CID 70307901) is acetic acid;benzo[d][1]benzoxepin-7-one.
What is the SMILES notation for acetic acid;benzo[d][1]benzoxepin-7-one?
The canonical SMILES for acetic acid;benzo[d][1]benzoxepin-7-one is CC(=O)O.O=C1COc2ccccc2-c2ccccc21.
What is the InChIKey of acetic acid;benzo[d][1]benzoxepin-7-one?
The InChIKey is GTSQOGHTTLYMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O2.C2H4O2/c15-13-9-16-14-8-4-3-7-12(14)10-5-1-2-6-11(10)13;1-2(3)4/h1-8H,9H2;1H3,(H,3,4).
What are the key properties of acetic acid;benzo[d][1]benzoxepin-7-one?
acetic acid;benzo[d][1]benzoxepin-7-one has a molecular weight of 270.28 g/mol, XLogP of 3.02, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;benzo[d][1]benzoxepin-7-one is sourced from PubChem (CID 70307901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).