4-(8-methyl-7-oxonon-8-enoyl)benzoic acid

C17H20O4 — CID 163684667

IUPAC4-(8-methyl-7-oxonon-8-enoyl)benzoic acid
SMILESC=C(C)C(=O)CCCCCC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H20O4/c1-12(2)15(18)6-4-3-5-7-16(19)13-8-10-14(11-9-13)17(20)21/h8-11H,1,3-7H2,2H3,(H,20,21)
InChIKeyZABYRIRRHMHSMU-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.66
Rot. Bonds9

About 4-(8-methyl-7-oxonon-8-enoyl)benzoic acid

4-(8-methyl-7-oxonon-8-enoyl)benzoic acid (PubChem CID 163684667) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 4-(8-methyl-7-oxonon-8-enoyl)benzoic acid.

Molecular Properties

Compound Name4-(8-methyl-7-oxonon-8-enoyl)benzoic acid
PubChem CID163684667
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name4-(8-methyl-7-oxonon-8-enoyl)benzoic acid
SMILESC=C(C)C(=O)CCCCCC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H20O4/c1-12(2)15(18)6-4-3-5-7-16(19)13-8-10-14(11-9-13)17(20)21/h8-11H,1,3-7H2,2H3,(H,20,21)
InChIKeyZABYRIRRHMHSMU-UHFFFAOYSA-N
XLogP3.66
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(8-methyl-7-oxonon-8-enoyl)benzoic acid?
The IUPAC name of 4-(8-methyl-7-oxonon-8-enoyl)benzoic acid (CID 163684667) is 4-(8-methyl-7-oxonon-8-enoyl)benzoic acid.
What is the SMILES notation for 4-(8-methyl-7-oxonon-8-enoyl)benzoic acid?
The canonical SMILES for 4-(8-methyl-7-oxonon-8-enoyl)benzoic acid is C=C(C)C(=O)CCCCCC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(8-methyl-7-oxonon-8-enoyl)benzoic acid?
The InChIKey is ZABYRIRRHMHSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-12(2)15(18)6-4-3-5-7-16(19)13-8-10-14(11-9-13)17(20)21/h8-11H,1,3-7H2,2H3,(H,20,21).
What are the key properties of 4-(8-methyl-7-oxonon-8-enoyl)benzoic acid?
4-(8-methyl-7-oxonon-8-enoyl)benzoic acid has a molecular weight of 288.34 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methyl-7-oxonon-8-enoyl)benzoic acid is sourced from PubChem (CID 163684667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).