6-octoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

C16H22O5 — CID 140971773

IUPAC6-octoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESCCCCCCCCOC(=O)C12C=CC=CC1(C(=O)O)O2
InChIInChI=1S/C16H22O5/c1-2-3-4-5-6-9-12-20-14(19)16-11-8-7-10-15(16,21-16)13(17)18/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18)
InChIKeyUWBCRCZUEUGKOU-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.61
Rot. Bonds9

About 6-octoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

6-octoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (PubChem CID 140971773) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 6-octoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-octoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
PubChem CID140971773
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name6-octoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESCCCCCCCCOC(=O)C12C=CC=CC1(C(=O)O)O2
InChIInChI=1S/C16H22O5/c1-2-3-4-5-6-9-12-20-14(19)16-11-8-7-10-15(16,21-16)13(17)18/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18)
InChIKeyUWBCRCZUEUGKOU-UHFFFAOYSA-N
XLogP2.61
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-octoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-octoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (CID 140971773) is 6-octoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-octoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-octoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is CCCCCCCCOC(=O)C12C=CC=CC1(C(=O)O)O2.
What is the InChIKey of 6-octoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The InChIKey is UWBCRCZUEUGKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-2-3-4-5-6-9-12-20-14(19)16-11-8-7-10-15(16,21-16)13(17)18/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18).
What are the key properties of 6-octoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
6-octoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 140971773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).