ethyl 4-formylhexanoate

C9H16O3 — CID 11019327

IUPACethyl 4-formylhexanoate
SMILESCCOC(=O)CCC(C=O)CC
InChIInChI=1S/C9H16O3/c1-3-8(7-10)5-6-9(11)12-4-2/h7-8H,3-6H2,1-2H3
InChIKeyRODVULCZHDFCIV-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.55
Rot. Bonds6

About ethyl 4-formylhexanoate

ethyl 4-formylhexanoate (PubChem CID 11019327) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl 4-formylhexanoate.

Molecular Properties

Compound Nameethyl 4-formylhexanoate
PubChem CID11019327
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl 4-formylhexanoate
SMILESCCOC(=O)CCC(C=O)CC
InChIInChI=1S/C9H16O3/c1-3-8(7-10)5-6-9(11)12-4-2/h7-8H,3-6H2,1-2H3
InChIKeyRODVULCZHDFCIV-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

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CID 89120789
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CID 58810954
ethyl butanoate;formic acid
CID 160963123
ethyl 4-amino-5-fluoropentanoate
CID 13477556
diethyl 4-(methylamino)heptanedioate
CID 88543894
ethyl 5-ethylheptanoate
CID 57319942

Frequently Asked Questions

What is the IUPAC name of ethyl 4-formylhexanoate?
The IUPAC name of ethyl 4-formylhexanoate (CID 11019327) is ethyl 4-formylhexanoate.
What is the SMILES notation for ethyl 4-formylhexanoate?
The canonical SMILES for ethyl 4-formylhexanoate is CCOC(=O)CCC(C=O)CC.
What is the InChIKey of ethyl 4-formylhexanoate?
The InChIKey is RODVULCZHDFCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-8(7-10)5-6-9(11)12-4-2/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 4-formylhexanoate?
ethyl 4-formylhexanoate 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 ethyl 4-formylhexanoate is sourced from PubChem (CID 11019327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).