3-formylhexyl acetate

C9H16O3 — CID 88900072

IUPAC3-formylhexyl acetate
SMILESCCCC(C=O)CCOC(C)=O
InChIInChI=1S/C9H16O3/c1-3-4-9(7-10)5-6-12-8(2)11/h7,9H,3-6H2,1-2H3
InChIKeyMEOHGDMKJUNYDI-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.55
Rot. Bonds6

About 3-formylhexyl acetate

3-formylhexyl acetate (PubChem CID 88900072) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 3-formylhexyl acetate.

Molecular Properties

Compound Name3-formylhexyl acetate
PubChem CID88900072
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name3-formylhexyl acetate
SMILESCCCC(C=O)CCOC(C)=O
InChIInChI=1S/C9H16O3/c1-3-4-9(7-10)5-6-12-8(2)11/h7,9H,3-6H2,1-2H3
InChIKeyMEOHGDMKJUNYDI-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-formylhexyl propanoate
CID 123908121
3-sulfanylhexyl acetate
CID 518810
[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate
CID 144573475
acetaldehyde;ethyl acetate;3-methylbutyl acetate
CID 160802791
acetaldehyde;2-hex-1-en-3-yloxyethyl acetate
CID 20565579
5-methyl-2-propylhex-4-enal
CID 12923922
1-acetyloxyhexane-3-sulfinate
CID 175536819
heptane;3-methylbutyl acetate
CID 89407384
(2S)-2-ethylpentanal
CID 71368973
propyl acetate;hydrate
CID 122690555
2-(2-chloroethyl)pentanal
CID 175205251
2-propylpentanedial
CID 86120951

Frequently Asked Questions

What is the IUPAC name of 3-formylhexyl acetate?
The IUPAC name of 3-formylhexyl acetate (CID 88900072) is 3-formylhexyl acetate.
What is the SMILES notation for 3-formylhexyl acetate?
The canonical SMILES for 3-formylhexyl acetate is CCCC(C=O)CCOC(C)=O.
What is the InChIKey of 3-formylhexyl acetate?
The InChIKey is MEOHGDMKJUNYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-4-9(7-10)5-6-12-8(2)11/h7,9H,3-6H2,1-2H3.
What are the key properties of 3-formylhexyl acetate?
3-formylhexyl acetate has a molecular weight of 172.22 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formylhexyl acetate is sourced from PubChem (CID 88900072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).