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

C17H21NO4 — CID 118646573

IUPAC(2Z,4E)-5-[(1R)-3-(cyanomethyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC1=C(CC#N)C(=O)CC(C)(C)[C@]1(O)/C=C/C(C)=C\C(=O)O
InChIInChI=1S/C17H21NO4/c1-11(9-15(20)21)5-7-17(22)12(2)13(6-8-18)14(19)10-16(17,3)4/h5,7,9,22H,6,10H2,1-4H3,(H,20,21)/b7-5+,11-9-/t17-/m0/s1
InChIKeyPMFJSHDNVDVBKL-ZIRLQETASA-N
MW303.36 g/mol
LogP2.53
Rot. Bonds4

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

(2Z,4E)-5-[(1R)-3-(cyanomethyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 118646573) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2Z,4E)-5-[(1R)-3-(cyanomethyl)-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-[(1R)-3-(cyanomethyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
PubChem CID118646573
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(2Z,4E)-5-[(1R)-3-(cyanomethyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC1=C(CC#N)C(=O)CC(C)(C)[C@]1(O)/C=C/C(C)=C\C(=O)O
InChIInChI=1S/C17H21NO4/c1-11(9-15(20)21)5-7-17(22)12(2)13(6-8-18)14(19)10-16(17,3)4/h5,7,9,22H,6,10H2,1-4H3,(H,20,21)/b7-5+,11-9-/t17-/m0/s1
InChIKeyPMFJSHDNVDVBKL-ZIRLQETASA-N
XLogP2.53
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z,4E)-5-[(1R)-3-(cyanomethyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid with MolForge

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Launch Full Analysis

Related Compounds

(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
(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-[(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-[(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
CID 171369879
CID 171369879
(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-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 172867399
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
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-(3-hexyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal
CID 118646301
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-[(1R)-3-(cyanomethyl)-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-[(1R)-3-(cyanomethyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (CID 118646573) is (2Z,4E)-5-[(1R)-3-(cyanomethyl)-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-[(1R)-3-(cyanomethyl)-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-[(1R)-3-(cyanomethyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid is CC1=C(CC#N)C(=O)CC(C)(C)[C@]1(O)/C=C/C(C)=C\C(=O)O.
What is the InChIKey of (2Z,4E)-5-[(1R)-3-(cyanomethyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is PMFJSHDNVDVBKL-ZIRLQETASA-N. The full InChI is InChI=1S/C17H21NO4/c1-11(9-15(20)21)5-7-17(22)12(2)13(6-8-18)14(19)10-16(17,3)4/h5,7,9,22H,6,10H2,1-4H3,(H,20,21)/b7-5+,11-9-/t17-/m0/s1.
What are the key properties of (2Z,4E)-5-[(1R)-3-(cyanomethyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
(2Z,4E)-5-[(1R)-3-(cyanomethyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[(1R)-3-(cyanomethyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 118646573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).