4-(8-methyl-6,7-dioxonon-8-enoxy)benzoic acid

C17H20O5 — CID 67746583

IUPAC4-(8-methyl-6,7-dioxonon-8-enoxy)benzoic acid
SMILESC=C(C)C(=O)C(=O)CCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H20O5/c1-12(2)16(19)15(18)6-4-3-5-11-22-14-9-7-13(8-10-14)17(20)21/h7-10H,1,3-6,11H2,2H3,(H,20,21)
InChIKeyZQTXNXYQKQOZMI-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.04
Rot. Bonds10

About 4-(8-methyl-6,7-dioxonon-8-enoxy)benzoic acid

4-(8-methyl-6,7-dioxonon-8-enoxy)benzoic acid (PubChem CID 67746583) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is 4-(8-methyl-6,7-dioxonon-8-enoxy)benzoic acid.

Molecular Properties

Compound Name4-(8-methyl-6,7-dioxonon-8-enoxy)benzoic acid
PubChem CID67746583
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name4-(8-methyl-6,7-dioxonon-8-enoxy)benzoic acid
SMILESC=C(C)C(=O)C(=O)CCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H20O5/c1-12(2)16(19)15(18)6-4-3-5-11-22-14-9-7-13(8-10-14)17(20)21/h7-10H,1,3-6,11H2,2H3,(H,20,21)
InChIKeyZQTXNXYQKQOZMI-UHFFFAOYSA-N
XLogP3.04
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(11-amino-11-oxoundecoxy)benzoic acid
CID 141366511
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
ethane;4-octoxybenzoic acid
CID 144740890
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-(8-methyl-7-oxonon-8-enoyl)benzoic acid
CID 163684667
3-bromo-4-(8-methyl-7-oxonon-8-enoxy)benzoic acid
CID 54547953
4-(9-oxo-9-phenoxynonoxy)benzoic acid
CID 168826259
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate
CID 162035072
6-(4-acetylphenoxy)hexyl 5-(2-methylprop-2-enoyloxy)pentanoate
CID 122605836

Frequently Asked Questions

What is the IUPAC name of 4-(8-methyl-6,7-dioxonon-8-enoxy)benzoic acid?
The IUPAC name of 4-(8-methyl-6,7-dioxonon-8-enoxy)benzoic acid (CID 67746583) is 4-(8-methyl-6,7-dioxonon-8-enoxy)benzoic acid.
What is the SMILES notation for 4-(8-methyl-6,7-dioxonon-8-enoxy)benzoic acid?
The canonical SMILES for 4-(8-methyl-6,7-dioxonon-8-enoxy)benzoic acid is C=C(C)C(=O)C(=O)CCCCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(8-methyl-6,7-dioxonon-8-enoxy)benzoic acid?
The InChIKey is ZQTXNXYQKQOZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-12(2)16(19)15(18)6-4-3-5-11-22-14-9-7-13(8-10-14)17(20)21/h7-10H,1,3-6,11H2,2H3,(H,20,21).
What are the key properties of 4-(8-methyl-6,7-dioxonon-8-enoxy)benzoic acid?
4-(8-methyl-6,7-dioxonon-8-enoxy)benzoic acid has a molecular weight of 304.34 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methyl-6,7-dioxonon-8-enoxy)benzoic acid is sourced from PubChem (CID 67746583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).