methyl 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoate

C15H18O4 — CID 85222753

IUPACmethyl 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoate
SMILESCC=CC=CC=C1C=C(CCC(=O)OC)C(=O)OC1
InChIInChI=1S/C15H18O4/c1-3-4-5-6-7-12-10-13(15(17)19-11-12)8-9-14(16)18-2/h3-7,10H,8-9,11H2,1-2H3
InChIKeyKHSXUDZYEGKECS-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.48
Rot. Bonds5

About methyl 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoate

methyl 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoate (PubChem CID 85222753) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoate
PubChem CID85222753
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Namemethyl 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoate
SMILESCC=CC=CC=C1C=C(CCC(=O)OC)C(=O)OC1
InChIInChI=1S/C15H18O4/c1-3-4-5-6-7-12-10-13(15(17)19-11-12)8-9-14(16)18-2/h3-7,10H,8-9,11H2,1-2H3
InChIKeyKHSXUDZYEGKECS-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 6397984
(3Z,5E)-octa-3,5-diene-1,3,4-tricarboxylic acid 3,4-anhydride
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Gelastatin B
CID 10444686
Ethyl cyclohexa-1,3-diene-1-carboxylate
CID 11094816
3-[5-methylidene-2-oxo-6-[(1E)-penta-1,3-dienyl]pyran-3-yl]propanoic acid
CID 70691304
Gelastatin A
CID 10198812
3-(4-But-1-enyl-2,5-dioxofuran-3-yl)propanoic acid
CID 85144948
3-(5-Hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoic acid
CID 91546105
methyl 3-[5-methylidene-2-oxo-6-[(1E,3E)-penta-1,3-dienyl]pyran-3-yl]propanoate
CID 25187963
Methyl 3-(5-methylidene-2-oxo-6-pentylpyran-3-yl)propanoate
CID 25187965
methyl 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoate
CID 91933889
3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propyl acetate
CID 171354118

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoate?
The IUPAC name of methyl 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoate (CID 85222753) is methyl 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoate.
What is the SMILES notation for methyl 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoate?
The canonical SMILES for methyl 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoate is CC=CC=CC=C1C=C(CCC(=O)OC)C(=O)OC1.
What is the InChIKey of methyl 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoate?
The InChIKey is KHSXUDZYEGKECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-3-4-5-6-7-12-10-13(15(17)19-11-12)8-9-14(16)18-2/h3-7,10H,8-9,11H2,1-2H3.
What are the key properties of methyl 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoate?
methyl 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoate has a molecular weight of 262.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoate is sourced from PubChem (CID 85222753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).