6-oxononanoic acid

C9H16O3 — CID 5282981

IUPAC6-oxononanoic acid
SMILESCCCC(=O)CCCCC(=O)O
InChIInChI=1S/C9H16O3/c1-2-5-8(10)6-3-4-7-9(11)12/h2-7H2,1H3,(H,11,12)
InChIKeyNTQPWIWDPJRIPQ-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.00
Rot. Bonds7

About 6-oxononanoic acid

6-oxononanoic acid (PubChem CID 5282981) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 6-oxononanoic acid.

Molecular Properties

Compound Name6-oxononanoic acid
PubChem CID5282981
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name6-oxononanoic acid
SMILESCCCC(=O)CCCCC(=O)O
InChIInChI=1S/C9H16O3/c1-2-5-8(10)6-3-4-7-9(11)12/h2-7H2,1H3,(H,11,12)
InChIKeyNTQPWIWDPJRIPQ-UHFFFAOYSA-N
XLogP2.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-oxopentadecanoic acid
CID 14454467
tridecane-4,10-dione
CID 158766358
tridecane-4,9-dione
CID 166698782
icosane-4,15-dione
CID 123287171
octadecan-4-one
CID 551672
6,8-dioxododecanoic acid
CID 88561776
butanoic acid;heptanoic acid
CID 88628383
1-hydroxyundecane-3,8-dione
CID 134266398
9-oxoundecanoic acid
CID 5282986
4,7-dioxoundecanoic acid
CID 165359282
butanoic acid;tetradecanoic acid
CID 157185085
methanamine;nonan-4-one
CID 174439685

Frequently Asked Questions

What is the IUPAC name of 6-oxononanoic acid?
The IUPAC name of 6-oxononanoic acid (CID 5282981) is 6-oxononanoic acid.
What is the SMILES notation for 6-oxononanoic acid?
The canonical SMILES for 6-oxononanoic acid is CCCC(=O)CCCCC(=O)O.
What is the InChIKey of 6-oxononanoic acid?
The InChIKey is NTQPWIWDPJRIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-5-8(10)6-3-4-7-9(11)12/h2-7H2,1H3,(H,11,12).
What are the key properties of 6-oxononanoic acid?
6-oxononanoic acid has a molecular weight of 172.22 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxononanoic acid is sourced from PubChem (CID 5282981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).