3-formylheptan-4-yl butanoate

C12H22O3 — CID 173379831

IUPAC3-formylheptan-4-yl butanoate
SMILESCCCC(=O)OC(CCC)C(C=O)CC
InChIInChI=1S/C12H22O3/c1-4-7-11(10(6-3)9-13)15-12(14)8-5-2/h9-11H,4-8H2,1-3H3
InChIKeyJJSCDCWEFUMAGR-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.72
Rot. Bonds8

About 3-formylheptan-4-yl butanoate

3-formylheptan-4-yl butanoate (PubChem CID 173379831) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 3-formylheptan-4-yl butanoate.

Molecular Properties

Compound Name3-formylheptan-4-yl butanoate
PubChem CID173379831
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name3-formylheptan-4-yl butanoate
SMILESCCCC(=O)OC(CCC)C(C=O)CC
InChIInChI=1S/C12H22O3/c1-4-7-11(10(6-3)9-13)15-12(14)8-5-2/h9-11H,4-8H2,1-3H3
InChIKeyJJSCDCWEFUMAGR-UHFFFAOYSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.72
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-methyl-1-oxobutan-2-yl) butanoate
CID 174975126
[(2R)-1-oxopropan-2-yl] butanoate
CID 124506646
5-decanoyloxyoctan-4-yl decanoate
CID 140526612
[(2R,3R,4R)-3,4-di(butanoyloxy)-1-hydroxy-5-oxopentan-2-yl] butanoate
CID 137357148
(1-acetyloxy-2-formylbutyl) acetate
CID 87820245
1-aminopropyl butanoate
CID 174612990
2,5-dimethylhexan-3-yl butanoate
CID 166735096
1-formyloxyethyl butanoate
CID 54235883
[(2S)-2-butanoyloxybutyl] butanoate
CID 129404084
3-octanoyloxyhexan-2-yl octanoate
CID 102116204
[(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate
CID 87451251
CID 174077427
CID 174077427

Frequently Asked Questions

What is the IUPAC name of 3-formylheptan-4-yl butanoate?
The IUPAC name of 3-formylheptan-4-yl butanoate (CID 173379831) is 3-formylheptan-4-yl butanoate.
What is the SMILES notation for 3-formylheptan-4-yl butanoate?
The canonical SMILES for 3-formylheptan-4-yl butanoate is CCCC(=O)OC(CCC)C(C=O)CC.
What is the InChIKey of 3-formylheptan-4-yl butanoate?
The InChIKey is JJSCDCWEFUMAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-7-11(10(6-3)9-13)15-12(14)8-5-2/h9-11H,4-8H2,1-3H3.
What are the key properties of 3-formylheptan-4-yl butanoate?
3-formylheptan-4-yl butanoate has a molecular weight of 214.30 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formylheptan-4-yl butanoate is sourced from PubChem (CID 173379831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).