3,6-diacetyloxy-6-[(2E,4E)-hexa-2,4-dienyl]cyclohexa-2,4-diene-1-carboxylic acid

C17H20O6 — CID 88764091

IUPAC3,6-diacetyloxy-6-[(2E,4E)-hexa-2,4-dienyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESC/C=C/C=C/CC1(OC(C)=O)C=CC(OC(C)=O)=CC1C(=O)O
InChIInChI=1S/C17H20O6/c1-4-5-6-7-9-17(23-13(3)19)10-8-14(22-12(2)18)11-15(17)16(20)21/h4-8,10-11,15H,9H2,1-3H3,(H,20,21)/b5-4+,7-6+
InChIKeyRSFJHEUMYJEIRW-YTXTXJHMSA-N
MW320.34 g/mol
LogP2.53
Rot. Bonds6

About 3,6-diacetyloxy-6-[(2E,4E)-hexa-2,4-dienyl]cyclohexa-2,4-diene-1-carboxylic acid

3,6-diacetyloxy-6-[(2E,4E)-hexa-2,4-dienyl]cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 88764091) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is 3,6-diacetyloxy-6-[(2E,4E)-hexa-2,4-dienyl]cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,6-diacetyloxy-6-[(2E,4E)-hexa-2,4-dienyl]cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID88764091
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name3,6-diacetyloxy-6-[(2E,4E)-hexa-2,4-dienyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESC/C=C/C=C/CC1(OC(C)=O)C=CC(OC(C)=O)=CC1C(=O)O
InChIInChI=1S/C17H20O6/c1-4-5-6-7-9-17(23-13(3)19)10-8-14(22-12(2)18)11-15(17)16(20)21/h4-8,10-11,15H,9H2,1-3H3,(H,20,21)/b5-4+,7-6+
InChIKeyRSFJHEUMYJEIRW-YTXTXJHMSA-N
XLogP2.53
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-diacetyloxy-6-[(2E,4E)-hexa-2,4-dienyl]cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 3,6-diacetyloxy-6-[(2E,4E)-hexa-2,4-dienyl]cyclohexa-2,4-diene-1-carboxylic acid (CID 88764091) is 3,6-diacetyloxy-6-[(2E,4E)-hexa-2,4-dienyl]cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3,6-diacetyloxy-6-[(2E,4E)-hexa-2,4-dienyl]cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3,6-diacetyloxy-6-[(2E,4E)-hexa-2,4-dienyl]cyclohexa-2,4-diene-1-carboxylic acid is C/C=C/C=C/CC1(OC(C)=O)C=CC(OC(C)=O)=CC1C(=O)O.
What is the InChIKey of 3,6-diacetyloxy-6-[(2E,4E)-hexa-2,4-dienyl]cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is RSFJHEUMYJEIRW-YTXTXJHMSA-N. The full InChI is InChI=1S/C17H20O6/c1-4-5-6-7-9-17(23-13(3)19)10-8-14(22-12(2)18)11-15(17)16(20)21/h4-8,10-11,15H,9H2,1-3H3,(H,20,21)/b5-4+,7-6+.
What are the key properties of 3,6-diacetyloxy-6-[(2E,4E)-hexa-2,4-dienyl]cyclohexa-2,4-diene-1-carboxylic acid?
3,6-diacetyloxy-6-[(2E,4E)-hexa-2,4-dienyl]cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 320.34 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diacetyloxy-6-[(2E,4E)-hexa-2,4-dienyl]cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 88764091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).