(4E)-3,6,16-trioxo-1,2,7-trioxacyclohexadec-4-ene-8-carboxylic acid

C14H18O8 — CID 142737344

IUPAC(4E)-3,6,16-trioxo-1,2,7-trioxacyclohexadec-4-ene-8-carboxylic acid
SMILESO=C1/C=C/C(=O)OC(C(=O)O)CCCCCCCC(=O)OO1
InChIInChI=1S/C14H18O8/c15-11-8-9-13(17)22-21-12(16)7-5-3-1-2-4-6-10(20-11)14(18)19/h8-10H,1-7H2,(H,18,19)/b9-8+
InChIKeyZAWLGVOTLRSATK-CMDGGOBGSA-N
MW314.29 g/mol
LogP1.28
Rot. Bonds1

About (4E)-3,6,16-trioxo-1,2,7-trioxacyclohexadec-4-ene-8-carboxylic acid

(4E)-3,6,16-trioxo-1,2,7-trioxacyclohexadec-4-ene-8-carboxylic acid (PubChem CID 142737344) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is (4E)-3,6,16-trioxo-1,2,7-trioxacyclohexadec-4-ene-8-carboxylic acid.

Molecular Properties

Compound Name(4E)-3,6,16-trioxo-1,2,7-trioxacyclohexadec-4-ene-8-carboxylic acid
PubChem CID142737344
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Name(4E)-3,6,16-trioxo-1,2,7-trioxacyclohexadec-4-ene-8-carboxylic acid
SMILESO=C1/C=C/C(=O)OC(C(=O)O)CCCCCCCC(=O)OO1
InChIInChI=1S/C14H18O8/c15-11-8-9-13(17)22-21-12(16)7-5-3-1-2-4-6-10(20-11)14(18)19/h8-10H,1-7H2,(H,18,19)/b9-8+
InChIKeyZAWLGVOTLRSATK-CMDGGOBGSA-N
XLogP1.28
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-3,6,16-trioxo-1,2,7-trioxacyclohexadec-4-ene-8-carboxylic acid?
The IUPAC name of (4E)-3,6,16-trioxo-1,2,7-trioxacyclohexadec-4-ene-8-carboxylic acid (CID 142737344) is (4E)-3,6,16-trioxo-1,2,7-trioxacyclohexadec-4-ene-8-carboxylic acid.
What is the SMILES notation for (4E)-3,6,16-trioxo-1,2,7-trioxacyclohexadec-4-ene-8-carboxylic acid?
The canonical SMILES for (4E)-3,6,16-trioxo-1,2,7-trioxacyclohexadec-4-ene-8-carboxylic acid is O=C1/C=C/C(=O)OC(C(=O)O)CCCCCCCC(=O)OO1.
What is the InChIKey of (4E)-3,6,16-trioxo-1,2,7-trioxacyclohexadec-4-ene-8-carboxylic acid?
The InChIKey is ZAWLGVOTLRSATK-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H18O8/c15-11-8-9-13(17)22-21-12(16)7-5-3-1-2-4-6-10(20-11)14(18)19/h8-10H,1-7H2,(H,18,19)/b9-8+.
What are the key properties of (4E)-3,6,16-trioxo-1,2,7-trioxacyclohexadec-4-ene-8-carboxylic acid?
(4E)-3,6,16-trioxo-1,2,7-trioxacyclohexadec-4-ene-8-carboxylic acid has a molecular weight of 314.29 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3,6,16-trioxo-1,2,7-trioxacyclohexadec-4-ene-8-carboxylic acid is sourced from PubChem (CID 142737344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).