7-[(2R)-2-[(E)-4-(3,5-dimethylphenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid

C24H31NO4 — CID 71126177

IUPAC7-[(2R)-2-[(E)-4-(3,5-dimethylphenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid
SMILESCc1cc(C)cc(CC(O)/C=C/[C@H]2CCCC(=O)N2CC#CCCCC(=O)O)c1
InChIInChI=1S/C24H31NO4/c1-18-14-19(2)16-20(15-18)17-22(26)12-11-21-8-7-9-23(27)25(21)13-6-4-3-5-10-24(28)29/h11-12,14-16,21-22,26H,3,5,7-10,13,17H2,1-2H3,(H,28,29)/b12-11+/t21-,22?/m1/s1
InChIKeyTUUFXEUJNMCWLC-YJWAVEFUSA-N
MW397.52 g/mol
LogP3.40
Rot. Bonds8

About 7-[(2R)-2-[(E)-4-(3,5-dimethylphenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid

7-[(2R)-2-[(E)-4-(3,5-dimethylphenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid (PubChem CID 71126177) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 7-[(2R)-2-[(E)-4-(3,5-dimethylphenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(E)-4-(3,5-dimethylphenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid
PubChem CID71126177
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name7-[(2R)-2-[(E)-4-(3,5-dimethylphenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid
SMILESCc1cc(C)cc(CC(O)/C=C/[C@H]2CCCC(=O)N2CC#CCCCC(=O)O)c1
InChIInChI=1S/C24H31NO4/c1-18-14-19(2)16-20(15-18)17-22(26)12-11-21-8-7-9-23(27)25(21)13-6-4-3-5-10-24(28)29/h11-12,14-16,21-22,26H,3,5,7-10,13,17H2,1-2H3,(H,28,29)/b12-11+/t21-,22?/m1/s1
InChIKeyTUUFXEUJNMCWLC-YJWAVEFUSA-N
XLogP3.40
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(E)-4-(3,5-dimethylphenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid?
The IUPAC name of 7-[(2R)-2-[(E)-4-(3,5-dimethylphenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid (CID 71126177) is 7-[(2R)-2-[(E)-4-(3,5-dimethylphenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid.
What is the SMILES notation for 7-[(2R)-2-[(E)-4-(3,5-dimethylphenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid?
The canonical SMILES for 7-[(2R)-2-[(E)-4-(3,5-dimethylphenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid is Cc1cc(C)cc(CC(O)/C=C/[C@H]2CCCC(=O)N2CC#CCCCC(=O)O)c1.
What is the InChIKey of 7-[(2R)-2-[(E)-4-(3,5-dimethylphenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid?
The InChIKey is TUUFXEUJNMCWLC-YJWAVEFUSA-N. The full InChI is InChI=1S/C24H31NO4/c1-18-14-19(2)16-20(15-18)17-22(26)12-11-21-8-7-9-23(27)25(21)13-6-4-3-5-10-24(28)29/h11-12,14-16,21-22,26H,3,5,7-10,13,17H2,1-2H3,(H,28,29)/b12-11+/t21-,22?/m1/s1.
What are the key properties of 7-[(2R)-2-[(E)-4-(3,5-dimethylphenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid?
7-[(2R)-2-[(E)-4-(3,5-dimethylphenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid has a molecular weight of 397.52 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(E)-4-(3,5-dimethylphenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid is sourced from PubChem (CID 71126177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).