3-oxononanethial

C9H16OS — CID 150149545

IUPAC3-oxononanethial
SMILESCCCCCCC(=O)CC=S
InChIInChI=1S/C9H16OS/c1-2-3-4-5-6-9(10)7-8-11/h8H,2-7H2,1H3
InChIKeyFEYSIGMZAHWLIP-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.92
Rot. Bonds7

About 3-oxononanethial

3-oxononanethial (PubChem CID 150149545) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3-oxononanethial.

Molecular Properties

Compound Name3-oxononanethial
PubChem CID150149545
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3-oxononanethial
SMILESCCCCCCC(=O)CC=S
InChIInChI=1S/C9H16OS/c1-2-3-4-5-6-9(10)7-8-11/h8H,2-7H2,1H3
InChIKeyFEYSIGMZAHWLIP-UHFFFAOYSA-N
XLogP2.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-oxononadecanal
CID 87605711
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
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
dodecan-5-one
CID 29771
formic acid;henicosane-7,12-dione
CID 175044766
ethene;tridecan-7-one
CID 159715360
octadecan-4-one
CID 551672

Frequently Asked Questions

What is the IUPAC name of 3-oxononanethial?
The IUPAC name of 3-oxononanethial (CID 150149545) is 3-oxononanethial.
What is the SMILES notation for 3-oxononanethial?
The canonical SMILES for 3-oxononanethial is CCCCCCC(=O)CC=S.
What is the InChIKey of 3-oxononanethial?
The InChIKey is FEYSIGMZAHWLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-2-3-4-5-6-9(10)7-8-11/h8H,2-7H2,1H3.
What are the key properties of 3-oxononanethial?
3-oxononanethial has a molecular weight of 172.29 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxononanethial is sourced from PubChem (CID 150149545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).