9-oxonona-5,7-dienoic acid

C9H12O3 — CID 57345996

IUPAC9-oxonona-5,7-dienoic acid
SMILESO=CC=CC=CCCCC(=O)O
InChIInChI=1S/C9H12O3/c10-8-6-4-2-1-3-5-7-9(11)12/h1-2,4,6,8H,3,5,7H2,(H,11,12)
InChIKeyZYUGXBZTUPRCQT-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.55
Rot. Bonds6

About 9-oxonona-5,7-dienoic acid

9-oxonona-5,7-dienoic acid (PubChem CID 57345996) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 9-oxonona-5,7-dienoic acid.

Molecular Properties

Compound Name9-oxonona-5,7-dienoic acid
PubChem CID57345996
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name9-oxonona-5,7-dienoic acid
SMILESO=CC=CC=CCCCC(=O)O
InChIInChI=1S/C9H12O3/c10-8-6-4-2-1-3-5-7-9(11)12/h1-2,4,6,8H,3,5,7H2,(H,11,12)
InChIKeyZYUGXBZTUPRCQT-UHFFFAOYSA-N
XLogP1.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 153402833
8-oxoocta-4,6-dienoic acid
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(Z)-11-oxoundec-9-enoic acid
CID 58659712
(10E,12E,14E,16E,18E)-octacosa-10,12,14,16,18-pentaenedioic acid
CID 12073778
(5E,7E)-nona-5,7-dienoic acid
CID 5312593
(6E,8E,10E)-pentadeca-6,8,10-trienoic acid
CID 101132736
(5E,7Z)-hexadeca-5,7-dienoic acid
CID 87408185
(5E,7E)-docosa-5,7-dienoic acid
CID 118460642
pentadeca-5,7-dienoic acid
CID 123590047
(7E,9E,11Z,13E,15E,17Z)-icosa-7,9,11,13,15,17-hexaenoic acid
CID 138240302
(9E,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoic acid
CID 35025837
(2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenedioic acid
CID 87404974

Frequently Asked Questions

What is the IUPAC name of 9-oxonona-5,7-dienoic acid?
The IUPAC name of 9-oxonona-5,7-dienoic acid (CID 57345996) is 9-oxonona-5,7-dienoic acid.
What is the SMILES notation for 9-oxonona-5,7-dienoic acid?
The canonical SMILES for 9-oxonona-5,7-dienoic acid is O=CC=CC=CCCCC(=O)O.
What is the InChIKey of 9-oxonona-5,7-dienoic acid?
The InChIKey is ZYUGXBZTUPRCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c10-8-6-4-2-1-3-5-7-9(11)12/h1-2,4,6,8H,3,5,7H2,(H,11,12).
What are the key properties of 9-oxonona-5,7-dienoic acid?
9-oxonona-5,7-dienoic acid has a molecular weight of 168.19 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxonona-5,7-dienoic acid is sourced from PubChem (CID 57345996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).