methyl (2Z)-2-ethylidene-5-oxohexanoate

C9H14O3 — CID 135001286

IUPACmethyl (2Z)-2-ethylidene-5-oxohexanoate
SMILESC/C=C(/CCC(C)=O)C(=O)OC
InChIInChI=1S/C9H14O3/c1-4-8(9(11)12-3)6-5-7(2)10/h4H,5-6H2,1-3H3/b8-4-
InChIKeyOZIMMFCDUSRYDV-YWEYNIOJSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds4

About methyl (2Z)-2-ethylidene-5-oxohexanoate

methyl (2Z)-2-ethylidene-5-oxohexanoate (PubChem CID 135001286) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (2Z)-2-ethylidene-5-oxohexanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-ethylidene-5-oxohexanoate
PubChem CID135001286
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl (2Z)-2-ethylidene-5-oxohexanoate
SMILESC/C=C(/CCC(C)=O)C(=O)OC
InChIInChI=1S/C9H14O3/c1-4-8(9(11)12-3)6-5-7(2)10/h4H,5-6H2,1-3H3/b8-4-
InChIKeyOZIMMFCDUSRYDV-YWEYNIOJSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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

Methyl cyclopent-1-ene-1-carboxylate
CID 549129
3-Oxo-cyclohex-1-enecarboxylic acid methyl ester
CID 581049
3-butyl-2(5H)-furanone
CID 11768654
(2R)-4-butyl-2-methyl-2H-furan-5-one
CID 13548531
Ethyl cyclopent-1-enecarboxylate
CID 275610
Methyl 3-oxocyclopent-1-enecarboxylate
CID 11029917
2,5-Furandione, 3-butyl-
CID 11030038
1-Cyclopentene-1-propanoic acid, 5-oxo-, methyl ester
CID 11073810
Methyl 2-methylidene-5-oxohexanoate
CID 12548522
3-butyl-5-methyl-2(5H)-furanone
CID 13548530
2-Methylene-5-oxo-hexanoic acid ethyl ester
CID 10442117
Ethyl 4-acetylcyclopentene-1-carboxylate
CID 10442335

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-ethylidene-5-oxohexanoate?
The IUPAC name of methyl (2Z)-2-ethylidene-5-oxohexanoate (CID 135001286) is methyl (2Z)-2-ethylidene-5-oxohexanoate.
What is the SMILES notation for methyl (2Z)-2-ethylidene-5-oxohexanoate?
The canonical SMILES for methyl (2Z)-2-ethylidene-5-oxohexanoate is C/C=C(/CCC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2Z)-2-ethylidene-5-oxohexanoate?
The InChIKey is OZIMMFCDUSRYDV-YWEYNIOJSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-8(9(11)12-3)6-5-7(2)10/h4H,5-6H2,1-3H3/b8-4-.
What are the key properties of methyl (2Z)-2-ethylidene-5-oxohexanoate?
methyl (2Z)-2-ethylidene-5-oxohexanoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-ethylidene-5-oxohexanoate is sourced from PubChem (CID 135001286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).