3-oxononadecanal

C19H36O2 — CID 87605711

IUPAC3-oxononadecanal
SMILESCCCCCCCCCCCCCCCCC(=O)CC=O
InChIInChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)17-18-20/h18H,2-17H2,1H3
InChIKeyCPGDLTQRWMYSJW-UHFFFAOYSA-N
MW296.49 g/mol
LogP6.02
Rot. Bonds17

About 3-oxononadecanal

3-oxononadecanal (PubChem CID 87605711) has the molecular formula C19H36O2 and a molecular weight of 296.49 g/mol. Its IUPAC name is 3-oxononadecanal.

Molecular Properties

Compound Name3-oxononadecanal
PubChem CID87605711
Molecular FormulaC19H36O2
Molecular Weight296.49 g/mol
Exact Mass296.27
IUPAC Name3-oxononadecanal
SMILESCCCCCCCCCCCCCCCCC(=O)CC=O
InChIInChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)17-18-20/h18H,2-17H2,1H3
InChIKeyCPGDLTQRWMYSJW-UHFFFAOYSA-N
XLogP6.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.49
LogP ≤ 56.02
H-Bond Donors ≤ 50
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

disodium;3-oxohexadecanal;sulfite
CID 174494045
3-oxononanal;2,2,2-trifluoroacetic acid
CID 175249299
formic acid;henicosane-7,12-dione
CID 175044766
3-oxononanethial
CID 150149545
9-oxotetradecanal
CID 13272684
nonadecan-7-one
CID 12913434
pentacosane-7,19-dione
CID 139254510
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687

Frequently Asked Questions

What is the IUPAC name of 3-oxononadecanal?
The IUPAC name of 3-oxononadecanal (CID 87605711) is 3-oxononadecanal.
What is the SMILES notation for 3-oxononadecanal?
The canonical SMILES for 3-oxononadecanal is CCCCCCCCCCCCCCCCC(=O)CC=O.
What is the InChIKey of 3-oxononadecanal?
The InChIKey is CPGDLTQRWMYSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)17-18-20/h18H,2-17H2,1H3.
What are the key properties of 3-oxononadecanal?
3-oxononadecanal has a molecular weight of 296.49 g/mol, XLogP of 6.02, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxononadecanal is sourced from PubChem (CID 87605711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).