ethyl (2Z)-2-ethylidene-4-methyl-5-oxohexanoate

C11H18O3 — CID 15640496

IUPACethyl (2Z)-2-ethylidene-4-methyl-5-oxohexanoate
SMILESC/C=C(/CC(C)C(C)=O)C(=O)OCC
InChIInChI=1S/C11H18O3/c1-5-10(11(13)14-6-2)7-8(3)9(4)12/h5,8H,6-7H2,1-4H3/b10-5-
InChIKeySRZWCEVWRUNVJC-YHYXMXQVSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds5

About ethyl (2Z)-2-ethylidene-4-methyl-5-oxohexanoate

ethyl (2Z)-2-ethylidene-4-methyl-5-oxohexanoate (PubChem CID 15640496) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl (2Z)-2-ethylidene-4-methyl-5-oxohexanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-ethylidene-4-methyl-5-oxohexanoate
PubChem CID15640496
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl (2Z)-2-ethylidene-4-methyl-5-oxohexanoate
SMILESC/C=C(/CC(C)C(C)=O)C(=O)OCC
InChIInChI=1S/C11H18O3/c1-5-10(11(13)14-6-2)7-8(3)9(4)12/h5,8H,6-7H2,1-4H3/b10-5-
InChIKeySRZWCEVWRUNVJC-YHYXMXQVSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-ethylidene-4-methyl-5-oxohexanoate?
The IUPAC name of ethyl (2Z)-2-ethylidene-4-methyl-5-oxohexanoate (CID 15640496) is ethyl (2Z)-2-ethylidene-4-methyl-5-oxohexanoate.
What is the SMILES notation for ethyl (2Z)-2-ethylidene-4-methyl-5-oxohexanoate?
The canonical SMILES for ethyl (2Z)-2-ethylidene-4-methyl-5-oxohexanoate is C/C=C(/CC(C)C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (2Z)-2-ethylidene-4-methyl-5-oxohexanoate?
The InChIKey is SRZWCEVWRUNVJC-YHYXMXQVSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-10(11(13)14-6-2)7-8(3)9(4)12/h5,8H,6-7H2,1-4H3/b10-5-.
What are the key properties of ethyl (2Z)-2-ethylidene-4-methyl-5-oxohexanoate?
ethyl (2Z)-2-ethylidene-4-methyl-5-oxohexanoate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-ethylidene-4-methyl-5-oxohexanoate is sourced from PubChem (CID 15640496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).