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

C21H30O4 — CID 72650022

IUPAC[3,5,5-trimethyl-4-(3-methylhepta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] 4-hydroxybutanoate
SMILESCC=CC=C(C)C=CC1=C(C)C(=O)C(OC(=O)CCCO)CC1(C)C
InChIInChI=1S/C21H30O4/c1-6-7-9-15(2)11-12-17-16(3)20(24)18(14-21(17,4)5)25-19(23)10-8-13-22/h6-7,9,11-12,18,22H,8,10,13-14H2,1-5H3
InChIKeyAWNULVZBZDVQKL-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.06
Rot. Bonds7

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

[3,5,5-trimethyl-4-(3-methylhepta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] 4-hydroxybutanoate (PubChem CID 72650022) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is [3,5,5-trimethyl-4-(3-methylhepta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] 4-hydroxybutanoate.

Molecular Properties

Compound Name[3,5,5-trimethyl-4-(3-methylhepta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] 4-hydroxybutanoate
PubChem CID72650022
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name[3,5,5-trimethyl-4-(3-methylhepta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] 4-hydroxybutanoate
SMILESCC=CC=C(C)C=CC1=C(C)C(=O)C(OC(=O)CCCO)CC1(C)C
InChIInChI=1S/C21H30O4/c1-6-7-9-15(2)11-12-17-16(3)20(24)18(14-21(17,4)5)25-19(23)10-8-13-22/h6-7,9,11-12,18,22H,8,10,13-14H2,1-5H3
InChIKeyAWNULVZBZDVQKL-UHFFFAOYSA-N
XLogP4.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

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
[(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
[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
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-[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]phenyl] butanedioate
CID 58729414
[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
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
4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] butanedioate
CID 161268088
[3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 4-(dimethylamino)butanoate
CID 90964692
1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-yl] butanedioate
CID 161401427
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloro-2-oxoacetyl)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] 2-chloro-2-oxoacetate
CID 101208649
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

Frequently Asked Questions

What is the IUPAC name of [3,5,5-trimethyl-4-(3-methylhepta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] 4-hydroxybutanoate?
The IUPAC name of [3,5,5-trimethyl-4-(3-methylhepta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] 4-hydroxybutanoate (CID 72650022) is [3,5,5-trimethyl-4-(3-methylhepta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] 4-hydroxybutanoate.
What is the SMILES notation for [3,5,5-trimethyl-4-(3-methylhepta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] 4-hydroxybutanoate?
The canonical SMILES for [3,5,5-trimethyl-4-(3-methylhepta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] 4-hydroxybutanoate is CC=CC=C(C)C=CC1=C(C)C(=O)C(OC(=O)CCCO)CC1(C)C.
What is the InChIKey of [3,5,5-trimethyl-4-(3-methylhepta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] 4-hydroxybutanoate?
The InChIKey is AWNULVZBZDVQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-6-7-9-15(2)11-12-17-16(3)20(24)18(14-21(17,4)5)25-19(23)10-8-13-22/h6-7,9,11-12,18,22H,8,10,13-14H2,1-5H3.
What are the key properties of [3,5,5-trimethyl-4-(3-methylhepta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] 4-hydroxybutanoate?
[3,5,5-trimethyl-4-(3-methylhepta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] 4-hydroxybutanoate has a molecular weight of 346.47 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5,5-trimethyl-4-(3-methylhepta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] 4-hydroxybutanoate is sourced from PubChem (CID 72650022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).