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

C19H26O4 — CID 59644580

IUPAC[3,5,5-trimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate
SMILESC=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C
InChIInChI=1S/C19H26O4/c1-12(2)7-9-15-14(4)18(22)16(11-19(15,5)6)23-17(21)10-8-13(3)20/h7,9,16H,1,8,10-11H2,2-6H3/b9-7+
InChIKeyJDVAXHSBYMSNFA-VQHVLOKHSA-N
MW318.41 g/mol
LogP3.72
Rot. Bonds6

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

[3,5,5-trimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate (PubChem CID 59644580) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is [3,5,5-trimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[3,5,5-trimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate
PubChem CID59644580
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name[3,5,5-trimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate
SMILESC=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C
InChIInChI=1S/C19H26O4/c1-12(2)7-9-15-14(4)18(22)16(11-19(15,5)6)23-17(21)10-8-13(3)20/h7,9,16H,1,8,10-11H2,2-6H3/b9-7+
InChIKeyJDVAXHSBYMSNFA-VQHVLOKHSA-N
XLogP3.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(4-oxopentanoyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoate
CID 59715458
[3,5,5-trimethyl-4-(3-methylhepta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] 4-hydroxybutanoate
CID 72650022
[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-O-[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-(2,3,4,5,6-pentahydroxyhexyl) butanedioate
CID 160836869
[4-oxo-4-[3,5,5-trimethyl-2-oxo-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-nitroso-4-oxobutanoyl)oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoyl]oxyazanium
CID 163636439
1-O-(2,3,4,5-tetrahydroxyheptyl) 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate
CID 58758161
4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(carboxymethylcarbamoyloxy)-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 157238217
[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] butanoate
CID 166463858
trimethyl-[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[2-(trimethylazaniumyl)acetyl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]azanium dichloride
CID 25026993
1-O-(2,3,4,5-tetrahydroxyheptyl) 4-O-[3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] butanedioate
CID 59993082
[(1S)-3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 100927960
[(2E,4E)-5-[(4R)-4-hexadecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium bromide
CID 134348773
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutanoyl]oxy-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] 4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoate;ethanol
CID 142856426

Frequently Asked Questions

What is the IUPAC name of [3,5,5-trimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate?
The IUPAC name of [3,5,5-trimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate (CID 59644580) is [3,5,5-trimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate.
What is the SMILES notation for [3,5,5-trimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate?
The canonical SMILES for [3,5,5-trimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate is 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)-3-methylbuta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate?
The InChIKey is JDVAXHSBYMSNFA-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H26O4/c1-12(2)7-9-15-14(4)18(22)16(11-19(15,5)6)23-17(21)10-8-13(3)20/h7,9,16H,1,8,10-11H2,2-6H3/b9-7+.
What are the key properties of [3,5,5-trimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate?
[3,5,5-trimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate has a molecular weight of 318.41 g/mol, XLogP of 3.72, 6 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)-3-methylbuta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate is sourced from PubChem (CID 59644580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).