3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxy-2-oxochromene-6-carboxylic acid

C21H24O6 — CID 174454294

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxy-2-oxochromene-6-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2oc(=O)c(C/C=C(\C)CCC=C(C)C)c(O)c12
InChIInChI=1S/C21H24O6/c1-12(2)6-5-7-13(3)8-9-14-18(22)17-16(27-21(14)25)11-10-15(20(23)24)19(17)26-4/h6,8,10-11,22H,5,7,9H2,1-4H3,(H,23,24)/b13-8+
InChIKeyMNPXMWYGBUJFCM-MDWZMJQESA-N
MW372.42 g/mol
LogP4.44
Rot. Bonds7

About 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxy-2-oxochromene-6-carboxylic acid

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxy-2-oxochromene-6-carboxylic acid (PubChem CID 174454294) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxy-2-oxochromene-6-carboxylic acid.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxy-2-oxochromene-6-carboxylic acid
PubChem CID174454294
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxy-2-oxochromene-6-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2oc(=O)c(C/C=C(\C)CCC=C(C)C)c(O)c12
InChIInChI=1S/C21H24O6/c1-12(2)6-5-7-13(3)8-9-14-18(22)17-16(27-21(14)25)11-10-15(20(23)24)19(17)26-4/h6,8,10-11,22H,5,7,9H2,1-4H3,(H,23,24)/b13-8+
InChIKeyMNPXMWYGBUJFCM-MDWZMJQESA-N
XLogP4.44
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxy-2-oxochromene-6-carboxylic acid?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxy-2-oxochromene-6-carboxylic acid (CID 174454294) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxy-2-oxochromene-6-carboxylic acid.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxy-2-oxochromene-6-carboxylic acid?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxy-2-oxochromene-6-carboxylic acid is COc1c(C(=O)O)ccc2oc(=O)c(C/C=C(\C)CCC=C(C)C)c(O)c12.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxy-2-oxochromene-6-carboxylic acid?
The InChIKey is MNPXMWYGBUJFCM-MDWZMJQESA-N. The full InChI is InChI=1S/C21H24O6/c1-12(2)6-5-7-13(3)8-9-14-18(22)17-16(27-21(14)25)11-10-15(20(23)24)19(17)26-4/h6,8,10-11,22H,5,7,9H2,1-4H3,(H,23,24)/b13-8+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxy-2-oxochromene-6-carboxylic acid?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxy-2-oxochromene-6-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxy-2-oxochromene-6-carboxylic acid is sourced from PubChem (CID 174454294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).