5-(11-oxo-6H-benzo[c][1]benzoxepin-6-yl)pentanoic acid

C19H18O4 — CID 54034960

IUPAC5-(11-oxo-6H-benzo[c][1]benzoxepin-6-yl)pentanoic acid
SMILESO=C(O)CCCCC1Oc2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C19H18O4/c20-18(21)12-6-5-10-16-13-7-1-2-8-14(13)19(22)15-9-3-4-11-17(15)23-16/h1-4,7-9,11,16H,5-6,10,12H2,(H,20,21)
InChIKeyLIGSNODVANUCQN-UHFFFAOYSA-N
MW310.35 g/mol
LogP4.00
Rot. Bonds5

About 5-(11-oxo-6H-benzo[c][1]benzoxepin-6-yl)pentanoic acid

5-(11-oxo-6H-benzo[c][1]benzoxepin-6-yl)pentanoic acid (PubChem CID 54034960) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 5-(11-oxo-6H-benzo[c][1]benzoxepin-6-yl)pentanoic acid.

Molecular Properties

Compound Name5-(11-oxo-6H-benzo[c][1]benzoxepin-6-yl)pentanoic acid
PubChem CID54034960
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name5-(11-oxo-6H-benzo[c][1]benzoxepin-6-yl)pentanoic acid
SMILESO=C(O)CCCCC1Oc2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C19H18O4/c20-18(21)12-6-5-10-16-13-7-1-2-8-14(13)19(22)15-9-3-4-11-17(15)23-16/h1-4,7-9,11,16H,5-6,10,12H2,(H,20,21)
InChIKeyLIGSNODVANUCQN-UHFFFAOYSA-N
XLogP4.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(11-oxo-6H-benzo[c][1]benzoxepin-6-yl)pentanoic acid?
The IUPAC name of 5-(11-oxo-6H-benzo[c][1]benzoxepin-6-yl)pentanoic acid (CID 54034960) is 5-(11-oxo-6H-benzo[c][1]benzoxepin-6-yl)pentanoic acid.
What is the SMILES notation for 5-(11-oxo-6H-benzo[c][1]benzoxepin-6-yl)pentanoic acid?
The canonical SMILES for 5-(11-oxo-6H-benzo[c][1]benzoxepin-6-yl)pentanoic acid is O=C(O)CCCCC1Oc2ccccc2C(=O)c2ccccc21.
What is the InChIKey of 5-(11-oxo-6H-benzo[c][1]benzoxepin-6-yl)pentanoic acid?
The InChIKey is LIGSNODVANUCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c20-18(21)12-6-5-10-16-13-7-1-2-8-14(13)19(22)15-9-3-4-11-17(15)23-16/h1-4,7-9,11,16H,5-6,10,12H2,(H,20,21).
What are the key properties of 5-(11-oxo-6H-benzo[c][1]benzoxepin-6-yl)pentanoic acid?
5-(11-oxo-6H-benzo[c][1]benzoxepin-6-yl)pentanoic acid has a molecular weight of 310.35 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(11-oxo-6H-benzo[c][1]benzoxepin-6-yl)pentanoic acid is sourced from PubChem (CID 54034960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).