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

C13H18O6 — CID 87249998

IUPACethyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid
SMILESC=C(CC=CC(=O)O)C(=O)OC.C=CC(=O)OCC
InChIInChI=1S/C8H10O4.C5H8O2/c1-6(8(11)12-2)4-3-5-7(9)10;1-3-5(6)7-4-2/h3,5H,1,4H2,2H3,(H,9,10);3H,1,4H2,2H3
InChIKeyPTTYRGVBUXCVTD-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.48
Rot. Bonds6

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

ethyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid (PubChem CID 87249998) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is ethyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid.

Molecular Properties

Compound Nameethyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid
PubChem CID87249998
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Nameethyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid
SMILESC=C(CC=CC(=O)O)C(=O)OC.C=CC(=O)OCC
InChIInChI=1S/C8H10O4.C5H8O2/c1-6(8(11)12-2)4-3-5-7(9)10;1-3-5(6)7-4-2/h3,5H,1,4H2,2H3,(H,9,10);3H,1,4H2,2H3
InChIKeyPTTYRGVBUXCVTD-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 ethyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid?
The IUPAC name of ethyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid (CID 87249998) is ethyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid.
What is the SMILES notation for ethyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid?
The canonical SMILES for ethyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid is C=C(CC=CC(=O)O)C(=O)OC.C=CC(=O)OCC.
What is the InChIKey of ethyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid?
The InChIKey is PTTYRGVBUXCVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4.C5H8O2/c1-6(8(11)12-2)4-3-5-7(9)10;1-3-5(6)7-4-2/h3,5H,1,4H2,2H3,(H,9,10);3H,1,4H2,2H3.
What are the key properties of ethyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid?
ethyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid 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 ethyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid is sourced from PubChem (CID 87249998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).