5-acetyl-6-oxo-5-propanoylnonanal

C14H22O4 — CID 123246945

IUPAC5-acetyl-6-oxo-5-propanoylnonanal
SMILESCCCC(=O)C(CCCC=O)(C(C)=O)C(=O)CC
InChIInChI=1S/C14H22O4/c1-4-8-13(18)14(11(3)16,12(17)5-2)9-6-7-10-15/h10H,4-9H2,1-3H3
InChIKeyRIUYMMAUTPYPJA-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.28
Rot. Bonds10

About 5-acetyl-6-oxo-5-propanoylnonanal

5-acetyl-6-oxo-5-propanoylnonanal (PubChem CID 123246945) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-acetyl-6-oxo-5-propanoylnonanal.

Molecular Properties

Compound Name5-acetyl-6-oxo-5-propanoylnonanal
PubChem CID123246945
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name5-acetyl-6-oxo-5-propanoylnonanal
SMILESCCCC(=O)C(CCCC=O)(C(C)=O)C(=O)CC
InChIInChI=1S/C14H22O4/c1-4-8-13(18)14(11(3)16,12(17)5-2)9-6-7-10-15/h10H,4-9H2,1-3H3
InChIKeyRIUYMMAUTPYPJA-UHFFFAOYSA-N
XLogP2.28
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

19-oxodocosanal
CID 54396259
8-oxodecanal
CID 118225653
9-oxotetradecanal
CID 13272684
3,3-dimethylbutan-2-one;2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one
CID 157431083
11-octanoyl-11-tridecyltricosane-10,12-dione
CID 141100179
nonanoyl 9-oxononanoate
CID 134607254
acetamide;hexanal
CID 157359480
2,2-bis[(Z)-octadec-9-enoyl]hexanediamide
CID 141037872
5-didecylalumanyl-5-dihexylalumanyl-6-oxoheptanal
CID 88626283
4-oxohexanal;zirconium
CID 175550400
11,11,11-trifluoroundecane-4,6-dione
CID 175186134
acetyl 9-oxononanoate
CID 174949350

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-oxo-5-propanoylnonanal?
The IUPAC name of 5-acetyl-6-oxo-5-propanoylnonanal (CID 123246945) is 5-acetyl-6-oxo-5-propanoylnonanal.
What is the SMILES notation for 5-acetyl-6-oxo-5-propanoylnonanal?
The canonical SMILES for 5-acetyl-6-oxo-5-propanoylnonanal is CCCC(=O)C(CCCC=O)(C(C)=O)C(=O)CC.
What is the InChIKey of 5-acetyl-6-oxo-5-propanoylnonanal?
The InChIKey is RIUYMMAUTPYPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-8-13(18)14(11(3)16,12(17)5-2)9-6-7-10-15/h10H,4-9H2,1-3H3.
What are the key properties of 5-acetyl-6-oxo-5-propanoylnonanal?
5-acetyl-6-oxo-5-propanoylnonanal has a molecular weight of 254.33 g/mol, XLogP of 2.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-oxo-5-propanoylnonanal is sourced from PubChem (CID 123246945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).