(E)-4-[(2E,6E,10E,14E)-16-[(E)-3-carboxyprop-2-enoyl]oxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid

C28H38O8 — CID 11237396

IUPAC(E)-4-[(2E,6E,10E,14E)-16-[(E)-3-carboxyprop-2-enoyl]oxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid
SMILESC/C(=C\CC/C(C)=C/COC(=O)/C=C/C(=O)O)CC/C=C(\C)CC/C=C(\C)COC(=O)/C=C/C(=O)O
InChIInChI=1S/C28H38O8/c1-21(10-6-12-23(3)18-19-35-27(33)16-14-25(29)30)8-5-9-22(2)11-7-13-24(4)20-36-28(34)17-15-26(31)32/h9-10,13-18H,5-8,11-12,19-20H2,1-4H3,(H,29,30)(H,31,32)/b16-14+,17-15+,21-10+,22-9+,23-18+,24-13+
InChIKeyAHOSPPOAEYRVLQ-WQNLBOQCSA-N
MW502.60 g/mol
LogP5.48
Rot. Bonds17

About (E)-4-[(2E,6E,10E,14E)-16-[(E)-3-carboxyprop-2-enoyl]oxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid

(E)-4-[(2E,6E,10E,14E)-16-[(E)-3-carboxyprop-2-enoyl]oxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid (PubChem CID 11237396) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol. Its IUPAC name is (E)-4-[(2E,6E,10E,14E)-16-[(E)-3-carboxyprop-2-enoyl]oxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2E,6E,10E,14E)-16-[(E)-3-carboxyprop-2-enoyl]oxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid
PubChem CID11237396
Molecular FormulaC28H38O8
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name(E)-4-[(2E,6E,10E,14E)-16-[(E)-3-carboxyprop-2-enoyl]oxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid
SMILESC/C(=C\CC/C(C)=C/COC(=O)/C=C/C(=O)O)CC/C=C(\C)CC/C=C(\C)COC(=O)/C=C/C(=O)O
InChIInChI=1S/C28H38O8/c1-21(10-6-12-23(3)18-19-35-27(33)16-14-25(29)30)8-5-9-22(2)11-7-13-24(4)20-36-28(34)17-15-26(31)32/h9-10,13-18H,5-8,11-12,19-20H2,1-4H3,(H,29,30)(H,31,32)/b16-14+,17-15+,21-10+,22-9+,23-18+,24-13+
InChIKeyAHOSPPOAEYRVLQ-WQNLBOQCSA-N
XLogP5.48
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[(2E,6E,10E,14E)-16-[(E)-3-carboxyprop-2-enoyl]oxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2E,6E,10E,14E)-16-[(E)-3-carboxyprop-2-enoyl]oxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(2E,6E,10E,14E)-16-[(E)-3-carboxyprop-2-enoyl]oxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid (CID 11237396) is (E)-4-[(2E,6E,10E,14E)-16-[(E)-3-carboxyprop-2-enoyl]oxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2E,6E,10E,14E)-16-[(E)-3-carboxyprop-2-enoyl]oxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(2E,6E,10E,14E)-16-[(E)-3-carboxyprop-2-enoyl]oxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid is C/C(=C\CC/C(C)=C/COC(=O)/C=C/C(=O)O)CC/C=C(\C)CC/C=C(\C)COC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(2E,6E,10E,14E)-16-[(E)-3-carboxyprop-2-enoyl]oxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid?
The InChIKey is AHOSPPOAEYRVLQ-WQNLBOQCSA-N. The full InChI is InChI=1S/C28H38O8/c1-21(10-6-12-23(3)18-19-35-27(33)16-14-25(29)30)8-5-9-22(2)11-7-13-24(4)20-36-28(34)17-15-26(31)32/h9-10,13-18H,5-8,11-12,19-20H2,1-4H3,(H,29,30)(H,31,32)/b16-14+,17-15+,21-10+,22-9+,23-18+,24-13+.
What are the key properties of (E)-4-[(2E,6E,10E,14E)-16-[(E)-3-carboxyprop-2-enoyl]oxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid?
(E)-4-[(2E,6E,10E,14E)-16-[(E)-3-carboxyprop-2-enoyl]oxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid has a molecular weight of 502.60 g/mol, XLogP of 5.48, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2E,6E,10E,14E)-16-[(E)-3-carboxyprop-2-enoyl]oxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 11237396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).