3-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxybenzoic acid

C19H24O6 — CID 24770581

IUPAC3-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxybenzoic acid
SMILESCC(=O)c1c(OC/C=C(\C)CCC=C(C)C)cc(O)c(C(=O)O)c1O
InChIInChI=1S/C19H24O6/c1-11(2)6-5-7-12(3)8-9-25-15-10-14(21)17(19(23)24)18(22)16(15)13(4)20/h6,8,10,21-22H,5,7,9H2,1-4H3,(H,23,24)/b12-8+
InChIKeyLJZJHNDPUGZCHI-XYOKQWHBSA-N
MW348.40 g/mol
LogP4.07
Rot. Bonds8

About 3-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxybenzoic acid

3-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxybenzoic acid (PubChem CID 24770581) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxybenzoic acid.

Molecular Properties

Compound Name3-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxybenzoic acid
PubChem CID24770581
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name3-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxybenzoic acid
SMILESCC(=O)c1c(OC/C=C(\C)CCC=C(C)C)cc(O)c(C(=O)O)c1O
InChIInChI=1S/C19H24O6/c1-11(2)6-5-7-12(3)8-9-25-15-10-14(21)17(19(23)24)18(22)16(15)13(4)20/h6,8,10,21-22H,5,7,9H2,1-4H3,(H,23,24)/b12-8+
InChIKeyLJZJHNDPUGZCHI-XYOKQWHBSA-N
XLogP4.07
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxybenzoic acid?
The IUPAC name of 3-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxybenzoic acid (CID 24770581) is 3-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxybenzoic acid.
What is the SMILES notation for 3-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxybenzoic acid?
The canonical SMILES for 3-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxybenzoic acid is CC(=O)c1c(OC/C=C(\C)CCC=C(C)C)cc(O)c(C(=O)O)c1O.
What is the InChIKey of 3-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxybenzoic acid?
The InChIKey is LJZJHNDPUGZCHI-XYOKQWHBSA-N. The full InChI is InChI=1S/C19H24O6/c1-11(2)6-5-7-12(3)8-9-25-15-10-14(21)17(19(23)24)18(22)16(15)13(4)20/h6,8,10,21-22H,5,7,9H2,1-4H3,(H,23,24)/b12-8+.
What are the key properties of 3-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxybenzoic acid?
3-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxybenzoic acid has a molecular weight of 348.40 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxybenzoic acid is sourced from PubChem (CID 24770581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).