(1E,5E)-5-methyl-9-oxocyclonona-1,5-diene-1-carboxylic acid

C11H14O3 — CID 78426242

IUPAC(1E,5E)-5-methyl-9-oxocyclonona-1,5-diene-1-carboxylic acid
SMILESC/C1=C\CCC(=O)/C(C(=O)O)=C/CC1
InChIInChI=1S/C11H14O3/c1-8-4-2-6-9(11(13)14)10(12)7-3-5-8/h5-6H,2-4,7H2,1H3,(H,13,14)/b8-5+,9-6-
InChIKeyKBDLHAMXKCDYMS-OWNHSFIXSA-N
MW194.23 g/mol
LogP2.09
Rot. Bonds1

About (1E,5E)-5-methyl-9-oxocyclonona-1,5-diene-1-carboxylic acid

(1E,5E)-5-methyl-9-oxocyclonona-1,5-diene-1-carboxylic acid (PubChem CID 78426242) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (1E,5E)-5-methyl-9-oxocyclonona-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name(1E,5E)-5-methyl-9-oxocyclonona-1,5-diene-1-carboxylic acid
PubChem CID78426242
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(1E,5E)-5-methyl-9-oxocyclonona-1,5-diene-1-carboxylic acid
SMILESC/C1=C\CCC(=O)/C(C(=O)O)=C/CC1
InChIInChI=1S/C11H14O3/c1-8-4-2-6-9(11(13)14)10(12)7-3-5-8/h5-6H,2-4,7H2,1H3,(H,13,14)/b8-5+,9-6-
InChIKeyKBDLHAMXKCDYMS-OWNHSFIXSA-N
XLogP2.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,5E)-5-methyl-9-oxocyclonona-1,5-diene-1-carboxylic acid?
The IUPAC name of (1E,5E)-5-methyl-9-oxocyclonona-1,5-diene-1-carboxylic acid (CID 78426242) is (1E,5E)-5-methyl-9-oxocyclonona-1,5-diene-1-carboxylic acid.
What is the SMILES notation for (1E,5E)-5-methyl-9-oxocyclonona-1,5-diene-1-carboxylic acid?
The canonical SMILES for (1E,5E)-5-methyl-9-oxocyclonona-1,5-diene-1-carboxylic acid is C/C1=C\CCC(=O)/C(C(=O)O)=C/CC1.
What is the InChIKey of (1E,5E)-5-methyl-9-oxocyclonona-1,5-diene-1-carboxylic acid?
The InChIKey is KBDLHAMXKCDYMS-OWNHSFIXSA-N. The full InChI is InChI=1S/C11H14O3/c1-8-4-2-6-9(11(13)14)10(12)7-3-5-8/h5-6H,2-4,7H2,1H3,(H,13,14)/b8-5+,9-6-.
What are the key properties of (1E,5E)-5-methyl-9-oxocyclonona-1,5-diene-1-carboxylic acid?
(1E,5E)-5-methyl-9-oxocyclonona-1,5-diene-1-carboxylic acid has a molecular weight of 194.23 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5E)-5-methyl-9-oxocyclonona-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 78426242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).