3-[(E)-1,3-dimethoxyprop-1-enyl]-4-ethenyl-6-(1-oxoprop-1-en-2-yl)pyran-2-one

C15H16O5 — CID 142159631

IUPAC3-[(E)-1,3-dimethoxyprop-1-enyl]-4-ethenyl-6-(1-oxoprop-1-en-2-yl)pyran-2-one
SMILESC=Cc1cc(C(C)=C=O)oc(=O)c1/C(=C\COC)OC
InChIInChI=1S/C15H16O5/c1-5-11-8-13(10(2)9-16)20-15(17)14(11)12(19-4)6-7-18-3/h5-6,8H,1,7H2,2-4H3/b12-6+
InChIKeyZPQNMMMENLBVGP-WUXMJOGZSA-N
MW276.29 g/mol
LogP2.15
Rot. Bonds6

About 3-[(E)-1,3-dimethoxyprop-1-enyl]-4-ethenyl-6-(1-oxoprop-1-en-2-yl)pyran-2-one

3-[(E)-1,3-dimethoxyprop-1-enyl]-4-ethenyl-6-(1-oxoprop-1-en-2-yl)pyran-2-one (PubChem CID 142159631) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-[(E)-1,3-dimethoxyprop-1-enyl]-4-ethenyl-6-(1-oxoprop-1-en-2-yl)pyran-2-one.

Molecular Properties

Compound Name3-[(E)-1,3-dimethoxyprop-1-enyl]-4-ethenyl-6-(1-oxoprop-1-en-2-yl)pyran-2-one
PubChem CID142159631
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name3-[(E)-1,3-dimethoxyprop-1-enyl]-4-ethenyl-6-(1-oxoprop-1-en-2-yl)pyran-2-one
SMILESC=Cc1cc(C(C)=C=O)oc(=O)c1/C(=C\COC)OC
InChIInChI=1S/C15H16O5/c1-5-11-8-13(10(2)9-16)20-15(17)14(11)12(19-4)6-7-18-3/h5-6,8H,1,7H2,2-4H3/b12-6+
InChIKeyZPQNMMMENLBVGP-WUXMJOGZSA-N
XLogP2.15
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
CID 76918
Diethyl 2-[(5-methoxy-4-oxopyran-2-yl)methylidene]propanedioate
CID 1811924
Nigerapyrone D
CID 53483953
3-(Methoxycarbonyl)-2H-cyclohepta[b]furan-2-one
CID 10081616
methyl (E)-3-[3,5-bis(acetyloxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate
CID 137633256
a-Pyrone phomone D
CID 137643201
Rosellisin
CID 5358551
2H-Furo[3,4-b]pyran-2,5(7H)-dione, 7-ethyl-4-methoxy-, (7S)-
CID 10242206
Ifhbfwlmlspism-fkjilziqsa-
CID 11368654
Lavjuismiztlgi-uhfffaoysa-
CID 11492190
Cladobotrin VI
CID 10059573
Shjhziupbjkxfy-kzzdlznxsa-
CID 21727788

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1,3-dimethoxyprop-1-enyl]-4-ethenyl-6-(1-oxoprop-1-en-2-yl)pyran-2-one?
The IUPAC name of 3-[(E)-1,3-dimethoxyprop-1-enyl]-4-ethenyl-6-(1-oxoprop-1-en-2-yl)pyran-2-one (CID 142159631) is 3-[(E)-1,3-dimethoxyprop-1-enyl]-4-ethenyl-6-(1-oxoprop-1-en-2-yl)pyran-2-one.
What is the SMILES notation for 3-[(E)-1,3-dimethoxyprop-1-enyl]-4-ethenyl-6-(1-oxoprop-1-en-2-yl)pyran-2-one?
The canonical SMILES for 3-[(E)-1,3-dimethoxyprop-1-enyl]-4-ethenyl-6-(1-oxoprop-1-en-2-yl)pyran-2-one is C=Cc1cc(C(C)=C=O)oc(=O)c1/C(=C\COC)OC.
What is the InChIKey of 3-[(E)-1,3-dimethoxyprop-1-enyl]-4-ethenyl-6-(1-oxoprop-1-en-2-yl)pyran-2-one?
The InChIKey is ZPQNMMMENLBVGP-WUXMJOGZSA-N. The full InChI is InChI=1S/C15H16O5/c1-5-11-8-13(10(2)9-16)20-15(17)14(11)12(19-4)6-7-18-3/h5-6,8H,1,7H2,2-4H3/b12-6+.
What are the key properties of 3-[(E)-1,3-dimethoxyprop-1-enyl]-4-ethenyl-6-(1-oxoprop-1-en-2-yl)pyran-2-one?
3-[(E)-1,3-dimethoxyprop-1-enyl]-4-ethenyl-6-(1-oxoprop-1-en-2-yl)pyran-2-one has a molecular weight of 276.29 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1,3-dimethoxyprop-1-enyl]-4-ethenyl-6-(1-oxoprop-1-en-2-yl)pyran-2-one is sourced from PubChem (CID 142159631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).