3-hexoxy-2-oxopropanal

C9H16O3 — CID 3022761

IUPAC3-hexoxy-2-oxopropanal
SMILESCCCCCCOCC(=O)C=O
InChIInChI=1S/C9H16O3/c1-2-3-4-5-6-12-8-9(11)7-10/h7H,2-6,8H2,1H3
InChIKeyDGWQOGPDRHHXCF-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.35
Rot. Bonds8

About 3-hexoxy-2-oxopropanal

3-hexoxy-2-oxopropanal (PubChem CID 3022761) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 3-hexoxy-2-oxopropanal.

Molecular Properties

Compound Name3-hexoxy-2-oxopropanal
PubChem CID3022761
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name3-hexoxy-2-oxopropanal
SMILESCCCCCCOCC(=O)C=O
InChIInChI=1S/C9H16O3/c1-2-3-4-5-6-12-8-9(11)7-10/h7H,2-6,8H2,1H3
InChIKeyDGWQOGPDRHHXCF-UHFFFAOYSA-N
XLogP1.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Hexoxypropan-2-one
CID 10909836
Butanal, 3-(heptyloxy)-2-oxo-
CID 109466
(Hexyloxy)acetaldehyde
CID 87167
1-Hexoxypentan-3-one
CID 88538290
1-(6-Butoxyhexoxy)propan-2-one
CID 23560321
4-Hexoxybutan-2-one
CID 29004112
3-Hexoxypropanal
CID 54203550
2-Hexoxypropanal
CID 57058331
2-Oxo-3-pentoxypropanal
CID 57156182
3-Heptoxy-2-oxopropanal
CID 57156554
2-Methyl-3-(2-oxopentoxy)propanal
CID 58340953
1-Hexoxybutan-2-one
CID 62039139

Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-2-oxopropanal?
The IUPAC name of 3-hexoxy-2-oxopropanal (CID 3022761) is 3-hexoxy-2-oxopropanal.
What is the SMILES notation for 3-hexoxy-2-oxopropanal?
The canonical SMILES for 3-hexoxy-2-oxopropanal is CCCCCCOCC(=O)C=O.
What is the InChIKey of 3-hexoxy-2-oxopropanal?
The InChIKey is DGWQOGPDRHHXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-3-4-5-6-12-8-9(11)7-10/h7H,2-6,8H2,1H3.
What are the key properties of 3-hexoxy-2-oxopropanal?
3-hexoxy-2-oxopropanal has a molecular weight of 172.22 g/mol, XLogP of 1.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-2-oxopropanal is sourced from PubChem (CID 3022761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).