5-ethoxycarbonylhexa-2,5-dienoic acid;ethyl prop-2-enoate

C14H20O6 — CID 87250003

IUPAC5-ethoxycarbonylhexa-2,5-dienoic acid;ethyl prop-2-enoate
SMILESC=C(CC=CC(=O)O)C(=O)OCC.C=CC(=O)OCC
InChIInChI=1S/C9H12O4.C5H8O2/c1-3-13-9(12)7(2)5-4-6-8(10)11;1-3-5(6)7-4-2/h4,6H,2-3,5H2,1H3,(H,10,11);3H,1,4H2,2H3
InChIKeyUFPWOJBXEDDLSH-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.87
Rot. Bonds7

About 5-ethoxycarbonylhexa-2,5-dienoic acid;ethyl prop-2-enoate

5-ethoxycarbonylhexa-2,5-dienoic acid;ethyl prop-2-enoate (PubChem CID 87250003) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 5-ethoxycarbonylhexa-2,5-dienoic acid;ethyl prop-2-enoate.

Molecular Properties

Compound Name5-ethoxycarbonylhexa-2,5-dienoic acid;ethyl prop-2-enoate
PubChem CID87250003
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name5-ethoxycarbonylhexa-2,5-dienoic acid;ethyl prop-2-enoate
SMILESC=C(CC=CC(=O)O)C(=O)OCC.C=CC(=O)OCC
InChIInChI=1S/C9H12O4.C5H8O2/c1-3-13-9(12)7(2)5-4-6-8(10)11;1-3-5(6)7-4-2/h4,6H,2-3,5H2,1H3,(H,10,11);3H,1,4H2,2H3
InChIKeyUFPWOJBXEDDLSH-UHFFFAOYSA-N
XLogP1.87
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Cavipetin B
CID 11237396
Cavipetin A
CID 14527061
Ethyl aconitate (mixed esters)
CID 20831806
Cavipetin D
CID 14527064
(E)-2-Hexenyl 2-methyl-(E)-2-butenoate
CID 5353010
1-Propene-1,2,3-tricarboxylic acid, 1-ethyl ester, (1Z)-
CID 25088425
Boletinin I
CID 11154271
Boletinin J
CID 11362497
Boletinin F
CID 11429615
Boletinin E
CID 11475209
Boletinin H
CID 11475609
Boletinin G
CID 11750010

Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonylhexa-2,5-dienoic acid;ethyl prop-2-enoate?
The IUPAC name of 5-ethoxycarbonylhexa-2,5-dienoic acid;ethyl prop-2-enoate (CID 87250003) is 5-ethoxycarbonylhexa-2,5-dienoic acid;ethyl prop-2-enoate.
What is the SMILES notation for 5-ethoxycarbonylhexa-2,5-dienoic acid;ethyl prop-2-enoate?
The canonical SMILES for 5-ethoxycarbonylhexa-2,5-dienoic acid;ethyl prop-2-enoate is C=C(CC=CC(=O)O)C(=O)OCC.C=CC(=O)OCC.
What is the InChIKey of 5-ethoxycarbonylhexa-2,5-dienoic acid;ethyl prop-2-enoate?
The InChIKey is UFPWOJBXEDDLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4.C5H8O2/c1-3-13-9(12)7(2)5-4-6-8(10)11;1-3-5(6)7-4-2/h4,6H,2-3,5H2,1H3,(H,10,11);3H,1,4H2,2H3.
What are the key properties of 5-ethoxycarbonylhexa-2,5-dienoic acid;ethyl prop-2-enoate?
5-ethoxycarbonylhexa-2,5-dienoic acid;ethyl prop-2-enoate has a molecular weight of 284.31 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonylhexa-2,5-dienoic acid;ethyl prop-2-enoate is sourced from PubChem (CID 87250003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).