(2Z,4E)-5-[(1S,4S)-1-hydroxy-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

C25H30O4 — CID 121247701

IUPAC(2Z,4E)-5-[(1S,4S)-1-hydroxy-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC1=C[C@@H](OCC#Cc2ccc(C)cc2)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O
InChIInChI=1S/C25H30O4/c1-18-8-10-21(11-9-18)7-6-14-29-22-16-20(3)25(28,24(4,5)17-22)13-12-19(2)15-23(26)27/h8-13,15-16,22,28H,14,17H2,1-5H3,(H,26,27)/b13-12+,19-15-/t22-,25-/m1/s1
InChIKeyWPPIXXDTHHCJMC-CRNWAGJPSA-N
MW394.51 g/mol
LogP4.43
Rot. Bonds5

About (2Z,4E)-5-[(1S,4S)-1-hydroxy-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

(2Z,4E)-5-[(1S,4S)-1-hydroxy-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 121247701) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is (2Z,4E)-5-[(1S,4S)-1-hydroxy-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-[(1S,4S)-1-hydroxy-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
PubChem CID121247701
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name(2Z,4E)-5-[(1S,4S)-1-hydroxy-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC1=C[C@@H](OCC#Cc2ccc(C)cc2)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O
InChIInChI=1S/C25H30O4/c1-18-8-10-21(11-9-18)7-6-14-29-22-16-20(3)25(28,24(4,5)17-22)13-12-19(2)15-23(26)27/h8-13,15-16,22,28H,14,17H2,1-5H3,(H,26,27)/b13-12+,19-15-/t22-,25-/m1/s1
InChIKeyWPPIXXDTHHCJMC-CRNWAGJPSA-N
XLogP4.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z,4E)-5-[(1S,4S)-1-hydroxy-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-[(1S,4S)-1-hydroxy-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-5-[(1S,4S)-1-hydroxy-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (CID 121247701) is (2Z,4E)-5-[(1S,4S)-1-hydroxy-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-5-[(1S,4S)-1-hydroxy-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-[(1S,4S)-1-hydroxy-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid is CC1=C[C@@H](OCC#Cc2ccc(C)cc2)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O.
What is the InChIKey of (2Z,4E)-5-[(1S,4S)-1-hydroxy-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is WPPIXXDTHHCJMC-CRNWAGJPSA-N. The full InChI is InChI=1S/C25H30O4/c1-18-8-10-21(11-9-18)7-6-14-29-22-16-20(3)25(28,24(4,5)17-22)13-12-19(2)15-23(26)27/h8-13,15-16,22,28H,14,17H2,1-5H3,(H,26,27)/b13-12+,19-15-/t22-,25-/m1/s1.
What are the key properties of (2Z,4E)-5-[(1S,4S)-1-hydroxy-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
(2Z,4E)-5-[(1S,4S)-1-hydroxy-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 394.51 g/mol, XLogP of 4.43, 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,4S)-1-hydroxy-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 121247701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).