ethyl 3-methylidene-4-oxohexanoate

C9H14O3 — CID 59999802

IUPACethyl 3-methylidene-4-oxohexanoate
SMILESC=C(CC(=O)OCC)C(=O)CC
InChIInChI=1S/C9H14O3/c1-4-8(10)7(3)6-9(11)12-5-2/h3-6H2,1-2H3
InChIKeyHJKJHMDOCRIQKP-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds5

About ethyl 3-methylidene-4-oxohexanoate

ethyl 3-methylidene-4-oxohexanoate (PubChem CID 59999802) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 3-methylidene-4-oxohexanoate.

Molecular Properties

Compound Nameethyl 3-methylidene-4-oxohexanoate
PubChem CID59999802
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 3-methylidene-4-oxohexanoate
SMILESC=C(CC(=O)OCC)C(=O)CC
InChIInChI=1S/C9H14O3/c1-4-8(10)7(3)6-9(11)12-5-2/h3-6H2,1-2H3
InChIKeyHJKJHMDOCRIQKP-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Butyl 2-(4-oxo-5,6-dihydro-2H-pyran-3-yl) acetate
CID 139583826
5,5,6,6,6-Pentafluorohexyl 3-methylidene-4-oxohexanoate
CID 91004129
Methyl 3-methylidene-4-oxopentanoate
CID 234615
Ethyl 2-methylene-4-oxopentanoate
CID 643168
Ethyl 5-methyl-4-oxo-5-hexenoate
CID 13495322
3-Methylene-5-(prop-1-en-2-yl) dihydrofuran-2(3h)-one
CID 14714230
Ethyl 6-methyl-4-oxohept-6-enoate
CID 15103077
Ethyl 5-methyl-3-(2-methylprop-2-enyl)hexa-3,4-dienoate
CID 176437065
2-Isopropenyl-5-methyl-4-oxo-hex-5-enyl acetate
CID 6429154
Ethyl 2-methylene-4-oxohexanoate
CID 643179
Methyl 5-methyl-4-oxohex-5-enoate
CID 14395382
6-Acetoxy-2-methylene-hexanal
CID 18991560

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylidene-4-oxohexanoate?
The IUPAC name of ethyl 3-methylidene-4-oxohexanoate (CID 59999802) is ethyl 3-methylidene-4-oxohexanoate.
What is the SMILES notation for ethyl 3-methylidene-4-oxohexanoate?
The canonical SMILES for ethyl 3-methylidene-4-oxohexanoate is C=C(CC(=O)OCC)C(=O)CC.
What is the InChIKey of ethyl 3-methylidene-4-oxohexanoate?
The InChIKey is HJKJHMDOCRIQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-8(10)7(3)6-9(11)12-5-2/h3-6H2,1-2H3.
What are the key properties of ethyl 3-methylidene-4-oxohexanoate?
ethyl 3-methylidene-4-oxohexanoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylidene-4-oxohexanoate is sourced from PubChem (CID 59999802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).