1-O-[(2E,4E)-hexa-2,4-dienyl] 4-O-[(E)-4-methoxy-4-oxobut-2-enyl] butanedioate

C15H20O6 — CID 15247866

IUPAC1-O-[(2E,4E)-hexa-2,4-dienyl] 4-O-[(E)-4-methoxy-4-oxobut-2-enyl] butanedioate
SMILESC/C=C/C=C/COC(=O)CCC(=O)OC/C=C/C(=O)OC
InChIInChI=1S/C15H20O6/c1-3-4-5-6-11-20-14(17)9-10-15(18)21-12-7-8-13(16)19-2/h3-8H,9-12H2,1-2H3/b4-3+,6-5+,8-7+
InChIKeyPVZTVNMZTQLVFN-ARQDATDDSA-N
MW296.32 g/mol
LogP1.71
Rot. Bonds9

About 1-O-[(2E,4E)-hexa-2,4-dienyl] 4-O-[(E)-4-methoxy-4-oxobut-2-enyl] butanedioate

1-O-[(2E,4E)-hexa-2,4-dienyl] 4-O-[(E)-4-methoxy-4-oxobut-2-enyl] butanedioate (PubChem CID 15247866) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-O-[(2E,4E)-hexa-2,4-dienyl] 4-O-[(E)-4-methoxy-4-oxobut-2-enyl] butanedioate.

Molecular Properties

Compound Name1-O-[(2E,4E)-hexa-2,4-dienyl] 4-O-[(E)-4-methoxy-4-oxobut-2-enyl] butanedioate
PubChem CID15247866
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name1-O-[(2E,4E)-hexa-2,4-dienyl] 4-O-[(E)-4-methoxy-4-oxobut-2-enyl] butanedioate
SMILESC/C=C/C=C/COC(=O)CCC(=O)OC/C=C/C(=O)OC
InChIInChI=1S/C15H20O6/c1-3-4-5-6-11-20-14(17)9-10-15(18)21-12-7-8-13(16)19-2/h3-8H,9-12H2,1-2H3/b4-3+,6-5+,8-7+
InChIKeyPVZTVNMZTQLVFN-ARQDATDDSA-N
XLogP1.71
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[(2E,4E)-hexa-2,4-dienoxy]-4-oxobutanoate
CID 18755149
hexa-2,4-dienyl (E)-but-2-enoate
CID 139967113
4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate
CID 102248901
hexa-2,4-dienyl hexa-2,4-dienoate
CID 90852778
hexa-2,4-dienyl dodecanoate
CID 90722785
methyl (2E,4E,8Z,10E,12E)-tetradeca-2,4,8,10,12-pentaenoate
CID 139599901
[(2E,4E)-hexa-2,4-dienyl] 3-phenylpropanoate
CID 87203064
potassium;hydride;methyl (2E,4E)-hexa-2,4-dienoate
CID 173249378
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
[(E)-but-2-enyl] pent-4-ynoate
CID 14112484
[(2E,4Z)-hexa-2,4-dienyl] (2R)-2-chloropropanoate
CID 92527031
[(E)-but-2-enoyl] 4-[(E)-but-2-enoyl]oxybut-2-enoate
CID 173248940

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2E,4E)-hexa-2,4-dienyl] 4-O-[(E)-4-methoxy-4-oxobut-2-enyl] butanedioate?
The IUPAC name of 1-O-[(2E,4E)-hexa-2,4-dienyl] 4-O-[(E)-4-methoxy-4-oxobut-2-enyl] butanedioate (CID 15247866) is 1-O-[(2E,4E)-hexa-2,4-dienyl] 4-O-[(E)-4-methoxy-4-oxobut-2-enyl] butanedioate.
What is the SMILES notation for 1-O-[(2E,4E)-hexa-2,4-dienyl] 4-O-[(E)-4-methoxy-4-oxobut-2-enyl] butanedioate?
The canonical SMILES for 1-O-[(2E,4E)-hexa-2,4-dienyl] 4-O-[(E)-4-methoxy-4-oxobut-2-enyl] butanedioate is C/C=C/C=C/COC(=O)CCC(=O)OC/C=C/C(=O)OC.
What is the InChIKey of 1-O-[(2E,4E)-hexa-2,4-dienyl] 4-O-[(E)-4-methoxy-4-oxobut-2-enyl] butanedioate?
The InChIKey is PVZTVNMZTQLVFN-ARQDATDDSA-N. The full InChI is InChI=1S/C15H20O6/c1-3-4-5-6-11-20-14(17)9-10-15(18)21-12-7-8-13(16)19-2/h3-8H,9-12H2,1-2H3/b4-3+,6-5+,8-7+.
What are the key properties of 1-O-[(2E,4E)-hexa-2,4-dienyl] 4-O-[(E)-4-methoxy-4-oxobut-2-enyl] butanedioate?
1-O-[(2E,4E)-hexa-2,4-dienyl] 4-O-[(E)-4-methoxy-4-oxobut-2-enyl] butanedioate has a molecular weight of 296.32 g/mol, XLogP of 1.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2E,4E)-hexa-2,4-dienyl] 4-O-[(E)-4-methoxy-4-oxobut-2-enyl] butanedioate is sourced from PubChem (CID 15247866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).