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

C13H18O6 — CID 87250006

IUPAC5-ethoxycarbonylhexa-2,5-dienoic acid;methyl prop-2-enoate
SMILESC=C(CC=CC(=O)O)C(=O)OCC.C=CC(=O)OC
InChIInChI=1S/C9H12O4.C4H6O2/c1-3-13-9(12)7(2)5-4-6-8(10)11;1-3-4(5)6-2/h4,6H,2-3,5H2,1H3,(H,10,11);3H,1H2,2H3
InChIKeyDAANUHKMANJOOT-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.48
Rot. Bonds6

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

5-ethoxycarbonylhexa-2,5-dienoic acid;methyl prop-2-enoate (PubChem CID 87250006) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is 5-ethoxycarbonylhexa-2,5-dienoic acid;methyl prop-2-enoate.

Molecular Properties

Compound Name5-ethoxycarbonylhexa-2,5-dienoic acid;methyl prop-2-enoate
PubChem CID87250006
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name5-ethoxycarbonylhexa-2,5-dienoic acid;methyl prop-2-enoate
SMILESC=C(CC=CC(=O)O)C(=O)OCC.C=CC(=O)OC
InChIInChI=1S/C9H12O4.C4H6O2/c1-3-13-9(12)7(2)5-4-6-8(10)11;1-3-4(5)6-2/h4,6H,2-3,5H2,1H3,(H,10,11);3H,1H2,2H3
InChIKeyDAANUHKMANJOOT-UHFFFAOYSA-N
XLogP1.48
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonylhexa-2,5-dienoic acid;methyl prop-2-enoate?
The IUPAC name of 5-ethoxycarbonylhexa-2,5-dienoic acid;methyl prop-2-enoate (CID 87250006) is 5-ethoxycarbonylhexa-2,5-dienoic acid;methyl prop-2-enoate.
What is the SMILES notation for 5-ethoxycarbonylhexa-2,5-dienoic acid;methyl prop-2-enoate?
The canonical SMILES for 5-ethoxycarbonylhexa-2,5-dienoic acid;methyl prop-2-enoate is C=C(CC=CC(=O)O)C(=O)OCC.C=CC(=O)OC.
What is the InChIKey of 5-ethoxycarbonylhexa-2,5-dienoic acid;methyl prop-2-enoate?
The InChIKey is DAANUHKMANJOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4.C4H6O2/c1-3-13-9(12)7(2)5-4-6-8(10)11;1-3-4(5)6-2/h4,6H,2-3,5H2,1H3,(H,10,11);3H,1H2,2H3.
What are the key properties of 5-ethoxycarbonylhexa-2,5-dienoic acid;methyl prop-2-enoate?
5-ethoxycarbonylhexa-2,5-dienoic acid;methyl prop-2-enoate has a molecular weight of 270.28 g/mol, XLogP of 1.48, 6 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;methyl prop-2-enoate is sourced from PubChem (CID 87250006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).