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

C17H24O3 — CID 118646229

IUPAC(2Z,4E)-5-(3-ethyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal
SMILESCCC1=C(C)C(O)(/C=C/C(C)=C\C=O)C(C)(C)CC1=O
InChIInChI=1S/C17H24O3/c1-6-14-13(3)17(20,9-7-12(2)8-10-18)16(4,5)11-15(14)19/h7-10,20H,6,11H2,1-5H3/b9-7+,12-8-
InChIKeyNZMNHRUCAUBASC-FRQRXSQCSA-N
MW276.38 g/mol
LogP3.14
Rot. Bonds4

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

(2Z,4E)-5-(3-ethyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal (PubChem CID 118646229) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (2Z,4E)-5-(3-ethyl-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-ethyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal
PubChem CID118646229
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(2Z,4E)-5-(3-ethyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal
SMILESCCC1=C(C)C(O)(/C=C/C(C)=C\C=O)C(C)(C)CC1=O
InChIInChI=1S/C17H24O3/c1-6-14-13(3)17(20,9-7-12(2)8-10-18)16(4,5)11-15(14)19/h7-10,20H,6,11H2,1-5H3/b9-7+,12-8-
InChIKeyNZMNHRUCAUBASC-FRQRXSQCSA-N
XLogP3.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-hexyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal
CID 118646301
(2Z,4E)-5-[1-hydroxy-2,6,6-trimethyl-4-oxo-3-(trifluoromethyl)cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal
CID 118646334
(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
(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-[(1R)-3-(cyanomethyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 118646573
methyl (2Z,4E)-5-[(1S)-3-(4-acetyloxybutyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 118646186
(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-[1,4-dihydroxy-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal
CID 118646196
(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
(2Z,4E)-5-[1,5-dihydroxy-2,7,7-trimethyl-3-(trifluoromethyl)cyclohept-2-en-1-yl]-3-methylpenta-2,4-dienal
CID 144996499

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(3-ethyl-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-ethyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal (CID 118646229) is (2Z,4E)-5-(3-ethyl-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-ethyl-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-ethyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal is CCC1=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-ethyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal?
The InChIKey is NZMNHRUCAUBASC-FRQRXSQCSA-N. The full InChI is InChI=1S/C17H24O3/c1-6-14-13(3)17(20,9-7-12(2)8-10-18)16(4,5)11-15(14)19/h7-10,20H,6,11H2,1-5H3/b9-7+,12-8-.
What are the key properties of (2Z,4E)-5-(3-ethyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal?
(2Z,4E)-5-(3-ethyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal has a molecular weight of 276.38 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(3-ethyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal is sourced from PubChem (CID 118646229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).