[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate

C22H30O4 — CID 59641663

IUPAC[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate
SMILESC/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C
InChIInChI=1S/C22H30O4/c1-7-8-9-15(2)10-12-18-17(4)21(25)19(14-22(18,5)6)26-20(24)13-11-16(3)23/h7-10,12,19H,11,13-14H2,1-6H3/b8-7+,12-10+,15-9+
InChIKeyUKPAZTMJHDDGIE-LRZXEGEJSA-N
MW358.48 g/mol
LogP4.66
Rot. Bonds7

About [3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate

[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate (PubChem CID 59641663) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate
PubChem CID59641663
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate
SMILESC/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C
InChIInChI=1S/C22H30O4/c1-7-8-9-15(2)10-12-18-17(4)21(25)19(14-22(18,5)6)26-20(24)13-11-16(3)23/h7-10,12,19H,11,13-14H2,1-6H3/b8-7+,12-10+,15-9+
InChIKeyUKPAZTMJHDDGIE-LRZXEGEJSA-N
XLogP4.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate with MolForge

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Related Compounds

Astaxanthin dimethylsuccinate
CID 165362824
Disodium salt disuccinate diester of astaxanthin
CID 10418082
((1S)-4-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-((4S)-4-acetyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl) acetate
CID 73425437
ethyl (E)-2,4-dioxo-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-enoate
CID 71451467
Brittonxanthin
CID 156509482
Succinic acid mono-(4-{18-[4-(3-carboxy-propionyloxy)-2,6,6-trimethyl-3-oxo-cyclohex-1-enyl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl}-3,5,5-trimethyl-2-oxo-cyclohex-3-enyl) ester
CID 72618246
Pompadourin
CID 163092319
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hexadecanoyloxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] hexadecanoate
CID 171119340
4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxypropanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoic acid
CID 10418083
6-methoxy-2,4,4-trimethyl-3-[(1E,3E)-6,6,6-trifluoro-3-methylhexa-1,3-dienyl]cyclohex-2-en-1-one
CID 163907038
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-acetyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] acetate
CID 21772521
[3,5,5-trimethyl-2-oxo-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl] acetate
CID 143492815

Frequently Asked Questions

What is the IUPAC name of [3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate?
The IUPAC name of [3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate (CID 59641663) is [3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate.
What is the SMILES notation for [3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate?
The canonical SMILES for [3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate is C/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C.
What is the InChIKey of [3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate?
The InChIKey is UKPAZTMJHDDGIE-LRZXEGEJSA-N. The full InChI is InChI=1S/C22H30O4/c1-7-8-9-15(2)10-12-18-17(4)21(25)19(14-22(18,5)6)26-20(24)13-11-16(3)23/h7-10,12,19H,11,13-14H2,1-6H3/b8-7+,12-10+,15-9+.
What are the key properties of [3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate?
[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate has a molecular weight of 358.48 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate is sourced from PubChem (CID 59641663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).