(2Z,4E)-5-(3-butyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid

C19H28O4 — CID 118646424

IUPAC(2Z,4E)-5-(3-butyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
SMILESCCCCC1=C(C)C(O)(/C=C/C(C)=C\C(=O)O)C(C)(C)CC1=O
InChIInChI=1S/C19H28O4/c1-6-7-8-15-14(3)19(23,18(4,5)12-16(15)20)10-9-13(2)11-17(21)22/h9-11,23H,6-8,12H2,1-5H3,(H,21,22)/b10-9+,13-11-
InChIKeyLKCKWYWDUSOEBV-LTCRFSFDSA-N
MW320.43 g/mol
LogP3.81
Rot. Bonds6

About (2Z,4E)-5-(3-butyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid

(2Z,4E)-5-(3-butyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid (PubChem CID 118646424) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (2Z,4E)-5-(3-butyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-(3-butyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
PubChem CID118646424
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(2Z,4E)-5-(3-butyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
SMILESCCCCC1=C(C)C(O)(/C=C/C(C)=C\C(=O)O)C(C)(C)CC1=O
InChIInChI=1S/C19H28O4/c1-6-7-8-15-14(3)19(23,18(4,5)12-16(15)20)10-9-13(2)11-17(21)22/h9-11,23H,6-8,12H2,1-5H3,(H,21,22)/b10-9+,13-11-
InChIKeyLKCKWYWDUSOEBV-LTCRFSFDSA-N
XLogP3.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(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-(3-hexyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal
CID 118646301
CID 171369879
CID 171369879
(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
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)-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
(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-[(1S)-1-hydroxy-3-[(2-methoxy-4-nitrophenyl)methyl]-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 118646273
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 172867399
methyl 5-(1-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
CID 123552423
(2Z,4E)-5-[(1R,6R)-6-ethyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 177448491
methyl (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-3-(naphthalen-1-ylmethyl)-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 118646369

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(3-butyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (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) is (2Z,4E)-5-(3-butyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-5-(3-butyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-(3-butyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid is CCCCC1=C(C)C(O)(/C=C/C(C)=C\C(=O)O)C(C)(C)CC1=O.
What is the InChIKey of (2Z,4E)-5-(3-butyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid?
The InChIKey is LKCKWYWDUSOEBV-LTCRFSFDSA-N. The full InChI is InChI=1S/C19H28O4/c1-6-7-8-15-14(3)19(23,18(4,5)12-16(15)20)10-9-13(2)11-17(21)22/h9-11,23H,6-8,12H2,1-5H3,(H,21,22)/b10-9+,13-11-.
What are the key properties of (2Z,4E)-5-(3-butyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid?
(2Z,4E)-5-(3-butyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid has a molecular weight of 320.43 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(3-butyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 118646424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).