(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

C23H28O4 — CID 118646200

IUPAC(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
SMILESCC1=C(Cc2ccccc2C)C(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O
InChIInChI=1S/C23H28O4/c1-15(12-21(25)26)10-11-23(27)17(3)19(20(24)14-22(23,4)5)13-18-9-7-6-8-16(18)2/h6-12,27H,13-14H2,1-5H3,(H,25,26)/b11-10+,15-12-/t23-/m1/s1
InChIKeyPSEWNRTZHIFHII-LRANYJEYSA-N
MW368.47 g/mol
LogP4.17
Rot. Bonds5

About (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

(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 (PubChem CID 118646200) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118646200
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name(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
SMILESCC1=C(Cc2ccccc2C)C(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O
InChIInChI=1S/C23H28O4/c1-15(12-21(25)26)10-11-23(27)17(3)19(20(24)14-22(23,4)5)13-18-9-7-6-8-16(18)2/h6-12,27H,13-14H2,1-5H3,(H,25,26)/b11-10+,15-12-/t23-/m1/s1
InChIKeyPSEWNRTZHIFHII-LRANYJEYSA-N
XLogP4.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(Cc2ccccc2C)C(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O.
What is the InChIKey of (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?
The InChIKey is PSEWNRTZHIFHII-LRANYJEYSA-N. The full InChI is InChI=1S/C23H28O4/c1-15(12-21(25)26)10-11-23(27)17(3)19(20(24)14-22(23,4)5)13-18-9-7-6-8-16(18)2/h6-12,27H,13-14H2,1-5H3,(H,25,26)/b11-10+,15-12-/t23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 368.47 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118646200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).