sodium (1E)-1-ethoxy-2-ethoxycarbonyl-6-methylhepta-1,4,5-trien-1-olate

C13H19NaO4 — CID 134963436

IUPACsodium (1E)-1-ethoxy-2-ethoxycarbonyl-6-methylhepta-1,4,5-trien-1-olate
SMILESCCOC(=O)/C(CC=C=C(C)C)=C(\[O-])OCC.[Na+]
InChIInChI=1S/C13H20O4.Na/c1-5-16-12(14)11(13(15)17-6-2)9-7-8-10(3)4;/h7,14H,5-6,9H2,1-4H3;/q;+1/p-1/b12-11+;
InChIKeyDQBJBRARCVPVJX-CALJPSDSSA-M
MW262.28 g/mol
LogP-1.33
Rot. Bonds6

About sodium (1E)-1-ethoxy-2-ethoxycarbonyl-6-methylhepta-1,4,5-trien-1-olate

sodium (1E)-1-ethoxy-2-ethoxycarbonyl-6-methylhepta-1,4,5-trien-1-olate (PubChem CID 134963436) has the molecular formula C13H19NaO4 and a molecular weight of 262.28 g/mol. Its IUPAC name is sodium (1E)-1-ethoxy-2-ethoxycarbonyl-6-methylhepta-1,4,5-trien-1-olate.

Molecular Properties

Compound Namesodium (1E)-1-ethoxy-2-ethoxycarbonyl-6-methylhepta-1,4,5-trien-1-olate
PubChem CID134963436
Molecular FormulaC13H19NaO4
Molecular Weight262.28 g/mol
Exact Mass262.12
IUPAC Namesodium (1E)-1-ethoxy-2-ethoxycarbonyl-6-methylhepta-1,4,5-trien-1-olate
SMILESCCOC(=O)/C(CC=C=C(C)C)=C(\[O-])OCC.[Na+]
InChIInChI=1S/C13H20O4.Na/c1-5-16-12(14)11(13(15)17-6-2)9-7-8-10(3)4;/h7,14H,5-6,9H2,1-4H3;/q;+1/p-1/b12-11+;
InChIKeyDQBJBRARCVPVJX-CALJPSDSSA-M
XLogP-1.33
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 5-1.33
H-Bond Donors ≤ 50
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

(1E)-1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate
CID 134864088
sodium (E)-1-ethoxy-2-ethoxycarbonylbut-1-en-1-olate
CID 134883988
Ethyl 2-(ethoxymethylidene)pent-4-enoate
CID 139758938
CID 13110935
CID 13110935
(1Z)-1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate
CID 15204812
Butanoic acid, 2-(ethoxyhydroxymethylene)-, ethyl ester
CID 15973272
Ethyl 2-[ethoxy(hydroxy)methylidene]pent-4-enoate
CID 15974215
Sodium 1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate
CID 23691546
Sodium 1-ethoxy-2-ethoxycarbonylbut-1-en-1-olate
CID 23700125
Sodium 1-ethoxy-2-ethoxycarbonylpenta-1,4-dien-1-olate
CID 23706784
ethyl (2E)-2-[(acetyloxy)methylene]-4-pentenoate
CID 24973261
ethyl (2E)-2-[ethoxy(hydroxy)methylidene]butanoate
CID 55265622

Frequently Asked Questions

What is the IUPAC name of sodium (1E)-1-ethoxy-2-ethoxycarbonyl-6-methylhepta-1,4,5-trien-1-olate?
The IUPAC name of sodium (1E)-1-ethoxy-2-ethoxycarbonyl-6-methylhepta-1,4,5-trien-1-olate (CID 134963436) is sodium (1E)-1-ethoxy-2-ethoxycarbonyl-6-methylhepta-1,4,5-trien-1-olate.
What is the SMILES notation for sodium (1E)-1-ethoxy-2-ethoxycarbonyl-6-methylhepta-1,4,5-trien-1-olate?
The canonical SMILES for sodium (1E)-1-ethoxy-2-ethoxycarbonyl-6-methylhepta-1,4,5-trien-1-olate is CCOC(=O)/C(CC=C=C(C)C)=C(\[O-])OCC.[Na+].
What is the InChIKey of sodium (1E)-1-ethoxy-2-ethoxycarbonyl-6-methylhepta-1,4,5-trien-1-olate?
The InChIKey is DQBJBRARCVPVJX-CALJPSDSSA-M. The full InChI is InChI=1S/C13H20O4.Na/c1-5-16-12(14)11(13(15)17-6-2)9-7-8-10(3)4;/h7,14H,5-6,9H2,1-4H3;/q;+1/p-1/b12-11+;.
What are the key properties of sodium (1E)-1-ethoxy-2-ethoxycarbonyl-6-methylhepta-1,4,5-trien-1-olate?
sodium (1E)-1-ethoxy-2-ethoxycarbonyl-6-methylhepta-1,4,5-trien-1-olate has a molecular weight of 262.28 g/mol, XLogP of -1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1E)-1-ethoxy-2-ethoxycarbonyl-6-methylhepta-1,4,5-trien-1-olate is sourced from PubChem (CID 134963436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).