[4-[(1E,6E)-3,5-dioxo-7-[4-(4-oxopentanoyloxy)phenyl]hepta-1,6-dienyl]phenyl] 5-methyl-4-oxohexanoate;ethane

C33H38O8 — CID 142613029

IUPAC[4-[(1E,6E)-3,5-dioxo-7-[4-(4-oxopentanoyloxy)phenyl]hepta-1,6-dienyl]phenyl] 5-methyl-4-oxohexanoate;ethane
SMILESCC.CC(=O)CCC(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C31H32O8.C2H6/c1-21(2)29(35)17-19-31(37)39-28-15-9-24(10-16-28)6-12-26(34)20-25(33)11-5-23-7-13-27(14-8-23)38-30(36)18-4-22(3)32;1-2/h5-16,21H,4,17-20H2,1-3H3;1-2H3/b11-5+,12-6+;
InChIKeyXWEPGFHWVPILOX-JPAPVDFESA-N
MW562.66 g/mol
LogP6.15
Rot. Bonds15

About [4-[(1E,6E)-3,5-dioxo-7-[4-(4-oxopentanoyloxy)phenyl]hepta-1,6-dienyl]phenyl] 5-methyl-4-oxohexanoate;ethane

[4-[(1E,6E)-3,5-dioxo-7-[4-(4-oxopentanoyloxy)phenyl]hepta-1,6-dienyl]phenyl] 5-methyl-4-oxohexanoate;ethane (PubChem CID 142613029) has the molecular formula C33H38O8 and a molecular weight of 562.66 g/mol. Its IUPAC name is [4-[(1E,6E)-3,5-dioxo-7-[4-(4-oxopentanoyloxy)phenyl]hepta-1,6-dienyl]phenyl] 5-methyl-4-oxohexanoate;ethane.

Molecular Properties

Compound Name[4-[(1E,6E)-3,5-dioxo-7-[4-(4-oxopentanoyloxy)phenyl]hepta-1,6-dienyl]phenyl] 5-methyl-4-oxohexanoate;ethane
PubChem CID142613029
Molecular FormulaC33H38O8
Molecular Weight562.66 g/mol
Exact Mass562.26
IUPAC Name[4-[(1E,6E)-3,5-dioxo-7-[4-(4-oxopentanoyloxy)phenyl]hepta-1,6-dienyl]phenyl] 5-methyl-4-oxohexanoate;ethane
SMILESCC.CC(=O)CCC(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C31H32O8.C2H6/c1-21(2)29(35)17-19-31(37)39-28-15-9-24(10-16-28)6-12-26(34)20-25(33)11-5-23-7-13-27(14-8-23)38-30(36)18-4-22(3)32;1-2/h5-16,21H,4,17-20H2,1-3H3;1-2H3/b11-5+,12-6+;
InChIKeyXWEPGFHWVPILOX-JPAPVDFESA-N
XLogP6.15
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[4-(3,5-dioxohex-1-enyl)phenoxy]-4-oxobutanoic acid
CID 141386964
(4-ethenylphenyl) 4-oxopentanoate
CID 59301728
[4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
CID 102288396
tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
CID 173130070
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid
CID 159057426
[4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate
CID 45276598
[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate
CID 54422607
[4-(2-methoxy-2-oxoethyl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 16551418
4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 54387811
[4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate
CID 148676132
[3-[(3R)-3-butanoyloxybutanoyl]oxy-5-[(E)-2-(4-butanoyloxyphenyl)ethenyl]phenyl] (3R)-3-butanoyloxybutanoate
CID 154952489

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,6E)-3,5-dioxo-7-[4-(4-oxopentanoyloxy)phenyl]hepta-1,6-dienyl]phenyl] 5-methyl-4-oxohexanoate;ethane?
The IUPAC name of [4-[(1E,6E)-3,5-dioxo-7-[4-(4-oxopentanoyloxy)phenyl]hepta-1,6-dienyl]phenyl] 5-methyl-4-oxohexanoate;ethane (CID 142613029) is [4-[(1E,6E)-3,5-dioxo-7-[4-(4-oxopentanoyloxy)phenyl]hepta-1,6-dienyl]phenyl] 5-methyl-4-oxohexanoate;ethane.
What is the SMILES notation for [4-[(1E,6E)-3,5-dioxo-7-[4-(4-oxopentanoyloxy)phenyl]hepta-1,6-dienyl]phenyl] 5-methyl-4-oxohexanoate;ethane?
The canonical SMILES for [4-[(1E,6E)-3,5-dioxo-7-[4-(4-oxopentanoyloxy)phenyl]hepta-1,6-dienyl]phenyl] 5-methyl-4-oxohexanoate;ethane is CC.CC(=O)CCC(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCC(=O)C(C)C)cc2)cc1.
What is the InChIKey of [4-[(1E,6E)-3,5-dioxo-7-[4-(4-oxopentanoyloxy)phenyl]hepta-1,6-dienyl]phenyl] 5-methyl-4-oxohexanoate;ethane?
The InChIKey is XWEPGFHWVPILOX-JPAPVDFESA-N. The full InChI is InChI=1S/C31H32O8.C2H6/c1-21(2)29(35)17-19-31(37)39-28-15-9-24(10-16-28)6-12-26(34)20-25(33)11-5-23-7-13-27(14-8-23)38-30(36)18-4-22(3)32;1-2/h5-16,21H,4,17-20H2,1-3H3;1-2H3/b11-5+,12-6+;.
What are the key properties of [4-[(1E,6E)-3,5-dioxo-7-[4-(4-oxopentanoyloxy)phenyl]hepta-1,6-dienyl]phenyl] 5-methyl-4-oxohexanoate;ethane?
[4-[(1E,6E)-3,5-dioxo-7-[4-(4-oxopentanoyloxy)phenyl]hepta-1,6-dienyl]phenyl] 5-methyl-4-oxohexanoate;ethane has a molecular weight of 562.66 g/mol, XLogP of 6.15, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,6E)-3,5-dioxo-7-[4-(4-oxopentanoyloxy)phenyl]hepta-1,6-dienyl]phenyl] 5-methyl-4-oxohexanoate;ethane is sourced from PubChem (CID 142613029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).