(2Z,4E)-5-(3-hexyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal

C21H32O3 — CID 118646301

IUPAC(2Z,4E)-5-(3-hexyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal
SMILESCCCCCCC1=C(C)C(O)(/C=C/C(C)=C\C=O)C(C)(C)CC1=O
InChIInChI=1S/C21H32O3/c1-6-7-8-9-10-18-17(3)21(24,13-11-16(2)12-14-22)20(4,5)15-19(18)23/h11-14,24H,6-10,15H2,1-5H3/b13-11+,16-12-
InChIKeyYKWUAYCCGHIDDW-DXHZZVMKSA-N
MW332.48 g/mol
LogP4.70
Rot. Bonds8

About (2Z,4E)-5-(3-hexyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal

(2Z,4E)-5-(3-hexyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal (PubChem CID 118646301) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (2Z,4E)-5-(3-hexyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal.

Molecular Properties

Compound Name(2Z,4E)-5-(3-hexyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal
PubChem CID118646301
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(2Z,4E)-5-(3-hexyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal
SMILESCCCCCCC1=C(C)C(O)(/C=C/C(C)=C\C=O)C(C)(C)CC1=O
InChIInChI=1S/C21H32O3/c1-6-7-8-9-10-18-17(3)21(24,13-11-16(2)12-14-22)20(4,5)15-19(18)23/h11-14,24H,6-10,15H2,1-5H3/b13-11+,16-12-
InChIKeyYKWUAYCCGHIDDW-DXHZZVMKSA-N
XLogP4.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z,4E)-5-(3-ethyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal
CID 118646229
(2Z,4E)-5-(3-butyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
CID 118646424
CID 171369879
CID 171369879
(2Z,4E)-5-[(1R)-3-(cyanomethyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 118646573
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-3-[(2-methylphenyl)methyl]-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 118646200
(2Z,4E)-5-[1,5-dihydroxy-2,7,7-trimethyl-3-(trifluoromethyl)cyclohept-2-en-1-yl]-3-methylpenta-2,4-dienal
CID 144996499
(2Z,4E)-5-[1,4-dihydroxy-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal
CID 118646196
(Z)-4-(3-ethyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal
CID 131989556
(2Z,4E)-5-[(1S)-3-[(3,4-difluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 118646588
methyl 5-(1-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
CID 123552423
methyl (2Z,4E)-5-[(1S)-3-[(2-fluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 118646211
methyl (2Z,4E)-5-[(1S)-3-[(3,4-difluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 118646499

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(3-hexyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal?
The IUPAC name of (2Z,4E)-5-(3-hexyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal (CID 118646301) is (2Z,4E)-5-(3-hexyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal.
What is the SMILES notation for (2Z,4E)-5-(3-hexyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal?
The canonical SMILES for (2Z,4E)-5-(3-hexyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal is CCCCCCC1=C(C)C(O)(/C=C/C(C)=C\C=O)C(C)(C)CC1=O.
What is the InChIKey of (2Z,4E)-5-(3-hexyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal?
The InChIKey is YKWUAYCCGHIDDW-DXHZZVMKSA-N. The full InChI is InChI=1S/C21H32O3/c1-6-7-8-9-10-18-17(3)21(24,13-11-16(2)12-14-22)20(4,5)15-19(18)23/h11-14,24H,6-10,15H2,1-5H3/b13-11+,16-12-.
What are the key properties of (2Z,4E)-5-(3-hexyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal?
(2Z,4E)-5-(3-hexyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal has a molecular weight of 332.48 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(3-hexyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal is sourced from PubChem (CID 118646301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).