3-formylhexyl propanoate

C10H18O3 — CID 123908121

IUPAC3-formylhexyl propanoate
SMILESCCCC(C=O)CCOC(=O)CC
InChIInChI=1S/C10H18O3/c1-3-5-9(8-11)6-7-13-10(12)4-2/h8-9H,3-7H2,1-2H3
InChIKeyLUGGZONGMVUONL-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.94
Rot. Bonds7

About 3-formylhexyl propanoate

3-formylhexyl propanoate (PubChem CID 123908121) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-formylhexyl propanoate.

Molecular Properties

Compound Name3-formylhexyl propanoate
PubChem CID123908121
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name3-formylhexyl propanoate
SMILESCCCC(C=O)CCOC(=O)CC
InChIInChI=1S/C10H18O3/c1-3-5-9(8-11)6-7-13-10(12)4-2/h8-9H,3-7H2,1-2H3
InChIKeyLUGGZONGMVUONL-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.94
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 acetate
CID 88900072
3-(2-oxoethyl)hexyl propanoate
CID 88531012
[(3R)-3-fluorobutyl] propanoate
CID 163735225
[(3S)-3-methoxybutyl] propanoate
CID 102330926
3-carbonochloridoyloxybutyl propanoate
CID 154944662
2-tellanylethyl propanoate
CID 174440561
(2S)-2-ethylpentanal
CID 71368973
2-propylpentanedial
CID 86120951
2-(2-chloroethyl)pentanal
CID 175205251
2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pentanal
CID 88571352
chloroethene;propyl propanoate
CID 174975426
14-propanoyloxytetradecyl propanoate
CID 100931915

Frequently Asked Questions

What is the IUPAC name of 3-formylhexyl propanoate?
The IUPAC name of 3-formylhexyl propanoate (CID 123908121) is 3-formylhexyl propanoate.
What is the SMILES notation for 3-formylhexyl propanoate?
The canonical SMILES for 3-formylhexyl propanoate is CCCC(C=O)CCOC(=O)CC.
What is the InChIKey of 3-formylhexyl propanoate?
The InChIKey is LUGGZONGMVUONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-3-5-9(8-11)6-7-13-10(12)4-2/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-formylhexyl propanoate?
3-formylhexyl propanoate has a molecular weight of 186.25 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formylhexyl propanoate is sourced from PubChem (CID 123908121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).