ethyl (2E)-2-[ethoxy(hydroxy)methylidene]-6-methylhepta-4,5-dienoate

C13H20O4 — CID 134963437

IUPACethyl (2E)-2-[ethoxy(hydroxy)methylidene]-6-methylhepta-4,5-dienoate
SMILESCCOC(=O)/C(CC=C=C(C)C)=C(\O)OCC
InChIInChI=1S/C13H20O4/c1-5-16-12(14)11(13(15)17-6-2)9-7-8-10(3)4/h7,14H,5-6,9H2,1-4H3/b12-11+
InChIKeyKICJJZWJQRXDCQ-VAWYXSNFSA-N
MW240.30 g/mol
LogP2.87
Rot. Bonds6

About ethyl (2E)-2-[ethoxy(hydroxy)methylidene]-6-methylhepta-4,5-dienoate

ethyl (2E)-2-[ethoxy(hydroxy)methylidene]-6-methylhepta-4,5-dienoate (PubChem CID 134963437) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl (2E)-2-[ethoxy(hydroxy)methylidene]-6-methylhepta-4,5-dienoate.

Molecular Properties

Compound Nameethyl (2E)-2-[ethoxy(hydroxy)methylidene]-6-methylhepta-4,5-dienoate
PubChem CID134963437
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl (2E)-2-[ethoxy(hydroxy)methylidene]-6-methylhepta-4,5-dienoate
SMILESCCOC(=O)/C(CC=C=C(C)C)=C(\O)OCC
InChIInChI=1S/C13H20O4/c1-5-16-12(14)11(13(15)17-6-2)9-7-8-10(3)4/h7,14H,5-6,9H2,1-4H3/b12-11+
InChIKeyKICJJZWJQRXDCQ-VAWYXSNFSA-N
XLogP2.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z)-2-[hydroxy(methoxy)methylidene]pent-4-enoate
CID 15204813
carbanide;ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate;nickel(2+)
CID 134861249
sodium (E)-1-ethoxy-2-ethoxycarbonylbut-1-en-1-olate
CID 134883988
sodium (1E)-1-ethoxy-2-ethoxycarbonyl-6-methylhepta-1,4,5-trien-1-olate
CID 134963436
propyl (Z)-3-hydroxy-2-methyl-3-propoxyprop-2-enoate
CID 90349424
butyl (Z)-3-butoxy-3-hydroxy-2-methylprop-2-enoate
CID 90349429
CID 13110935
CID 13110935
Methyl 2-[hydroxy(methoxy)methylidene]pent-4-enoate
CID 15971214
Butanoic acid, 2-(ethoxyhydroxymethylene)-, ethyl ester
CID 15973272
Ethyl 2-[ethoxy(hydroxy)methylidene]pent-4-enoate
CID 15974215
Sodium 1-ethoxy-2-ethoxycarbonylbut-1-en-1-olate
CID 23700125
Sodium 1-ethoxy-2-ethoxycarbonylpenta-1,4-dien-1-olate
CID 23706784

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[ethoxy(hydroxy)methylidene]-6-methylhepta-4,5-dienoate?
The IUPAC name of ethyl (2E)-2-[ethoxy(hydroxy)methylidene]-6-methylhepta-4,5-dienoate (CID 134963437) is ethyl (2E)-2-[ethoxy(hydroxy)methylidene]-6-methylhepta-4,5-dienoate.
What is the SMILES notation for ethyl (2E)-2-[ethoxy(hydroxy)methylidene]-6-methylhepta-4,5-dienoate?
The canonical SMILES for ethyl (2E)-2-[ethoxy(hydroxy)methylidene]-6-methylhepta-4,5-dienoate is CCOC(=O)/C(CC=C=C(C)C)=C(\O)OCC.
What is the InChIKey of ethyl (2E)-2-[ethoxy(hydroxy)methylidene]-6-methylhepta-4,5-dienoate?
The InChIKey is KICJJZWJQRXDCQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-16-12(14)11(13(15)17-6-2)9-7-8-10(3)4/h7,14H,5-6,9H2,1-4H3/b12-11+.
What are the key properties of ethyl (2E)-2-[ethoxy(hydroxy)methylidene]-6-methylhepta-4,5-dienoate?
ethyl (2E)-2-[ethoxy(hydroxy)methylidene]-6-methylhepta-4,5-dienoate has a molecular weight of 240.30 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[ethoxy(hydroxy)methylidene]-6-methylhepta-4,5-dienoate is sourced from PubChem (CID 134963437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).