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

C28H38O8 — CID 72763582

IUPAC4-[16-(3-carboxyprop-2-enoyloxy)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid
SMILESCC(=CCCC(C)=CCOC(=O)C=CC(=O)O)CCC=C(C)CCC=C(C)COC(=O)C=CC(=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)
InChIKeyAHOSPPOAEYRVLQ-UHFFFAOYSA-N
MW502.60 g/mol
LogP5.48
Rot. Bonds17

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

4-[16-(3-carboxyprop-2-enoyloxy)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid (PubChem CID 72763582) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol. Its IUPAC name is 4-[16-(3-carboxyprop-2-enoyloxy)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[16-(3-carboxyprop-2-enoyloxy)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid
PubChem CID72763582
Molecular FormulaC28H38O8
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name4-[16-(3-carboxyprop-2-enoyloxy)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid
SMILESCC(=CCCC(C)=CCOC(=O)C=CC(=O)O)CCC=C(C)CCC=C(C)COC(=O)C=CC(=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)
InChIKeyAHOSPPOAEYRVLQ-UHFFFAOYSA-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'}

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Related Compounds

[(2Z,6Z,10Z,14Z,18Z,22E,26E,30E)-32-[(2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoyl]oxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] (2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoate
CID 11194245
(E)-4-[(2E,6E,10E,14E)-16-[(E)-3-carboxy-2-methylprop-2-enoyl]oxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxobut-2-enoic acid
CID 14527061
(E)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid
CID 87169103
(Z)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid
CID 141051192
1-O-methyl 20-O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate
CID 100984914
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
[(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate
CID 70558302
2,6-dimethylocta-2,6-dienyl prop-2-enoate
CID 54293274
[(2Z)-3,7-dimethylocta-2,6-dienyl] (E)-3-phenylprop-2-enoate
CID 22035471
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
[(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate
CID 88547676
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280

Frequently Asked Questions

What is the IUPAC name of 4-[16-(3-carboxyprop-2-enoyloxy)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[16-(3-carboxyprop-2-enoyloxy)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid (CID 72763582) is 4-[16-(3-carboxyprop-2-enoyloxy)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[16-(3-carboxyprop-2-enoyloxy)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[16-(3-carboxyprop-2-enoyloxy)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid is CC(=CCCC(C)=CCOC(=O)C=CC(=O)O)CCC=C(C)CCC=C(C)COC(=O)C=CC(=O)O.
What is the InChIKey of 4-[16-(3-carboxyprop-2-enoyloxy)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid?
The InChIKey is AHOSPPOAEYRVLQ-UHFFFAOYSA-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).
What are the key properties of 4-[16-(3-carboxyprop-2-enoyloxy)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid?
4-[16-(3-carboxyprop-2-enoyloxy)-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 4-[16-(3-carboxyprop-2-enoyloxy)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 72763582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).