ethyl (E)-4-methylidenehex-2-enoate

C9H14O2 — CID 11126476

IUPACethyl (E)-4-methylidenehex-2-enoate
SMILESC=C(/C=C/C(=O)OCC)CC
InChIInChI=1S/C9H14O2/c1-4-8(3)6-7-9(10)11-5-2/h6-7H,3-5H2,1-2H3/b7-6+
InChIKeyIEUNAKPJPSPBKP-VOTSOKGWSA-N
MW154.21 g/mol
LogP2.07
Rot. Bonds4

About ethyl (E)-4-methylidenehex-2-enoate

ethyl (E)-4-methylidenehex-2-enoate (PubChem CID 11126476) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is ethyl (E)-4-methylidenehex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-methylidenehex-2-enoate
PubChem CID11126476
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Nameethyl (E)-4-methylidenehex-2-enoate
SMILESC=C(/C=C/C(=O)OCC)CC
InChIInChI=1S/C9H14O2/c1-4-8(3)6-7-9(10)11-5-2/h6-7H,3-5H2,1-2H3/b7-6+
InChIKeyIEUNAKPJPSPBKP-VOTSOKGWSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate
CID 175217873
ethyl (Z)-4-oxohex-2-enoate
CID 10725597
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate
CID 135146372
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
2-bromopropane;diethyl but-2-enedioate
CID 158645585
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-methylidenehex-2-enoate?
The IUPAC name of ethyl (E)-4-methylidenehex-2-enoate (CID 11126476) is ethyl (E)-4-methylidenehex-2-enoate.
What is the SMILES notation for ethyl (E)-4-methylidenehex-2-enoate?
The canonical SMILES for ethyl (E)-4-methylidenehex-2-enoate is C=C(/C=C/C(=O)OCC)CC.
What is the InChIKey of ethyl (E)-4-methylidenehex-2-enoate?
The InChIKey is IEUNAKPJPSPBKP-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-8(3)6-7-9(10)11-5-2/h6-7H,3-5H2,1-2H3/b7-6+.
What are the key properties of ethyl (E)-4-methylidenehex-2-enoate?
ethyl (E)-4-methylidenehex-2-enoate has a molecular weight of 154.21 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-methylidenehex-2-enoate is sourced from PubChem (CID 11126476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).