(4Z,8E)-6-(4-hydroxy-3-methylbutyl)-5,9,13-trimethyl-1-(4-methylpiperazin-1-yl)tetradeca-4,8,12-trien-1-one

C27H48N2O2 — CID 134733690

IUPAC(4Z,8E)-6-(4-hydroxy-3-methylbutyl)-5,9,13-trimethyl-1-(4-methylpiperazin-1-yl)tetradeca-4,8,12-trien-1-one
SMILESCC(C)=CCC/C(C)=C/CC(CCC(C)CO)/C(C)=C\CCC(=O)N1CCN(C)CC1
InChIInChI=1S/C27H48N2O2/c1-22(2)9-7-10-23(3)13-15-26(16-14-24(4)21-30)25(5)11-8-12-27(31)29-19-17-28(6)18-20-29/h9,11,13,24,26,30H,7-8,10,12,14-21H2,1-6H3/b23-13+,25-11-
InChIKeyGTWPATCKPNRMQH-LDKJWMHBSA-N
MW432.69 g/mol
LogP5.59
Rot. Bonds13

About (4Z,8E)-6-(4-hydroxy-3-methylbutyl)-5,9,13-trimethyl-1-(4-methylpiperazin-1-yl)tetradeca-4,8,12-trien-1-one

(4Z,8E)-6-(4-hydroxy-3-methylbutyl)-5,9,13-trimethyl-1-(4-methylpiperazin-1-yl)tetradeca-4,8,12-trien-1-one (PubChem CID 134733690) has the molecular formula C27H48N2O2 and a molecular weight of 432.69 g/mol. Its IUPAC name is (4Z,8E)-6-(4-hydroxy-3-methylbutyl)-5,9,13-trimethyl-1-(4-methylpiperazin-1-yl)tetradeca-4,8,12-trien-1-one.

Molecular Properties

Compound Name(4Z,8E)-6-(4-hydroxy-3-methylbutyl)-5,9,13-trimethyl-1-(4-methylpiperazin-1-yl)tetradeca-4,8,12-trien-1-one
PubChem CID134733690
Molecular FormulaC27H48N2O2
Molecular Weight432.69 g/mol
Exact Mass432.37
IUPAC Name(4Z,8E)-6-(4-hydroxy-3-methylbutyl)-5,9,13-trimethyl-1-(4-methylpiperazin-1-yl)tetradeca-4,8,12-trien-1-one
SMILESCC(C)=CCC/C(C)=C/CC(CCC(C)CO)/C(C)=C\CCC(=O)N1CCN(C)CC1
InChIInChI=1S/C27H48N2O2/c1-22(2)9-7-10-23(3)13-15-26(16-14-24(4)21-30)25(5)11-8-12-27(31)29-19-17-28(6)18-20-29/h9,11,13,24,26,30H,7-8,10,12,14-21H2,1-6H3/b23-13+,25-11-
InChIKeyGTWPATCKPNRMQH-LDKJWMHBSA-N
XLogP5.59
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
CID 38030057
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone
CID 38030108
(4Z,8Z)-6-(4-hydroxy-3-methylbutyl)-5,9,13-trimethyl-1-[4-(trideuteriomethyl)piperazin-1-yl]tetradeca-4,8,12-trien-1-one
CID 145740396
(4Z,8Z)-5,9,13-Trimethyl-1-[4-(2H3)methyl-1-piperazinyl]-6-{3-methyl-4-[(trimethylsilyl)oxy]butyl}-4,8,12-tetradecatrien-1-one
CID 145740477
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 38030146
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 38030151
2-[4-(Hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
CID 85500830
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-2-[4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone
CID 85500839
2-[4-(Hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 85500844
2-[4-(Hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 85500845
(4E,8E,12E)-18-hydroxy-5,9,13,17-tetramethyl-1-[4-(trideuteriomethyl)piperazin-1-yl]octadeca-4,8,12-trien-1-one
CID 101588489
(4E,8E,12E)-5,9,13,17-tetramethyl-1-[4-(trideuteriomethyl)piperazin-1-yl]-18-trimethylsilyloxyoctadeca-4,8,12-trien-1-one
CID 101588490

Frequently Asked Questions

What is the IUPAC name of (4Z,8E)-6-(4-hydroxy-3-methylbutyl)-5,9,13-trimethyl-1-(4-methylpiperazin-1-yl)tetradeca-4,8,12-trien-1-one?
The IUPAC name of (4Z,8E)-6-(4-hydroxy-3-methylbutyl)-5,9,13-trimethyl-1-(4-methylpiperazin-1-yl)tetradeca-4,8,12-trien-1-one (CID 134733690) is (4Z,8E)-6-(4-hydroxy-3-methylbutyl)-5,9,13-trimethyl-1-(4-methylpiperazin-1-yl)tetradeca-4,8,12-trien-1-one.
What is the SMILES notation for (4Z,8E)-6-(4-hydroxy-3-methylbutyl)-5,9,13-trimethyl-1-(4-methylpiperazin-1-yl)tetradeca-4,8,12-trien-1-one?
The canonical SMILES for (4Z,8E)-6-(4-hydroxy-3-methylbutyl)-5,9,13-trimethyl-1-(4-methylpiperazin-1-yl)tetradeca-4,8,12-trien-1-one is CC(C)=CCC/C(C)=C/CC(CCC(C)CO)/C(C)=C\CCC(=O)N1CCN(C)CC1.
What is the InChIKey of (4Z,8E)-6-(4-hydroxy-3-methylbutyl)-5,9,13-trimethyl-1-(4-methylpiperazin-1-yl)tetradeca-4,8,12-trien-1-one?
The InChIKey is GTWPATCKPNRMQH-LDKJWMHBSA-N. The full InChI is InChI=1S/C27H48N2O2/c1-22(2)9-7-10-23(3)13-15-26(16-14-24(4)21-30)25(5)11-8-12-27(31)29-19-17-28(6)18-20-29/h9,11,13,24,26,30H,7-8,10,12,14-21H2,1-6H3/b23-13+,25-11-.
What are the key properties of (4Z,8E)-6-(4-hydroxy-3-methylbutyl)-5,9,13-trimethyl-1-(4-methylpiperazin-1-yl)tetradeca-4,8,12-trien-1-one?
(4Z,8E)-6-(4-hydroxy-3-methylbutyl)-5,9,13-trimethyl-1-(4-methylpiperazin-1-yl)tetradeca-4,8,12-trien-1-one has a molecular weight of 432.69 g/mol, XLogP of 5.59, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,8E)-6-(4-hydroxy-3-methylbutyl)-5,9,13-trimethyl-1-(4-methylpiperazin-1-yl)tetradeca-4,8,12-trien-1-one is sourced from PubChem (CID 134733690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).