4-but-3-enyl-1-(2,6-ditert-butyl-5-methylidenecyclohexa-1,3-dien-1-yl)-2,2,6,6-tetramethylpiperidine

C28H47N — CID 70165829

IUPAC4-but-3-enyl-1-(2,6-ditert-butyl-5-methylidenecyclohexa-1,3-dien-1-yl)-2,2,6,6-tetramethylpiperidine
SMILESC=CCCC1CC(C)(C)N(C2=C(C(C)(C)C)C=CC(=C)C2C(C)(C)C)C(C)(C)C1
InChIInChI=1S/C28H47N/c1-13-14-15-21-18-27(9,10)29(28(11,12)19-21)24-22(25(3,4)5)17-16-20(2)23(24)26(6,7)8/h13,16-17,21,23H,1-2,14-15,18-19H2,3-12H3
InChIKeyIMEDRPVPMWXILF-UHFFFAOYSA-N
MW397.69 g/mol
LogP8.31
Rot. Bonds4

About 4-but-3-enyl-1-(2,6-ditert-butyl-5-methylidenecyclohexa-1,3-dien-1-yl)-2,2,6,6-tetramethylpiperidine

4-but-3-enyl-1-(2,6-ditert-butyl-5-methylidenecyclohexa-1,3-dien-1-yl)-2,2,6,6-tetramethylpiperidine (PubChem CID 70165829) has the molecular formula C28H47N and a molecular weight of 397.69 g/mol. Its IUPAC name is 4-but-3-enyl-1-(2,6-ditert-butyl-5-methylidenecyclohexa-1,3-dien-1-yl)-2,2,6,6-tetramethylpiperidine.

Molecular Properties

Compound Name4-but-3-enyl-1-(2,6-ditert-butyl-5-methylidenecyclohexa-1,3-dien-1-yl)-2,2,6,6-tetramethylpiperidine
PubChem CID70165829
Molecular FormulaC28H47N
Molecular Weight397.69 g/mol
Exact Mass397.37
IUPAC Name4-but-3-enyl-1-(2,6-ditert-butyl-5-methylidenecyclohexa-1,3-dien-1-yl)-2,2,6,6-tetramethylpiperidine
SMILESC=CCCC1CC(C)(C)N(C2=C(C(C)(C)C)C=CC(=C)C2C(C)(C)C)C(C)(C)C1
InChIInChI=1S/C28H47N/c1-13-14-15-21-18-27(9,10)29(28(11,12)19-21)24-22(25(3,4)5)17-16-20(2)23(24)26(6,7)8/h13,16-17,21,23H,1-2,14-15,18-19H2,3-12H3
InChIKeyIMEDRPVPMWXILF-UHFFFAOYSA-N
XLogP8.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-1-(2,6-ditert-butyl-5-methylidenecyclohexa-1,3-dien-1-yl)-2,2,6,6-tetramethylpiperidine?
The IUPAC name of 4-but-3-enyl-1-(2,6-ditert-butyl-5-methylidenecyclohexa-1,3-dien-1-yl)-2,2,6,6-tetramethylpiperidine (CID 70165829) is 4-but-3-enyl-1-(2,6-ditert-butyl-5-methylidenecyclohexa-1,3-dien-1-yl)-2,2,6,6-tetramethylpiperidine.
What is the SMILES notation for 4-but-3-enyl-1-(2,6-ditert-butyl-5-methylidenecyclohexa-1,3-dien-1-yl)-2,2,6,6-tetramethylpiperidine?
The canonical SMILES for 4-but-3-enyl-1-(2,6-ditert-butyl-5-methylidenecyclohexa-1,3-dien-1-yl)-2,2,6,6-tetramethylpiperidine is C=CCCC1CC(C)(C)N(C2=C(C(C)(C)C)C=CC(=C)C2C(C)(C)C)C(C)(C)C1.
What is the InChIKey of 4-but-3-enyl-1-(2,6-ditert-butyl-5-methylidenecyclohexa-1,3-dien-1-yl)-2,2,6,6-tetramethylpiperidine?
The InChIKey is IMEDRPVPMWXILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N/c1-13-14-15-21-18-27(9,10)29(28(11,12)19-21)24-22(25(3,4)5)17-16-20(2)23(24)26(6,7)8/h13,16-17,21,23H,1-2,14-15,18-19H2,3-12H3.
What are the key properties of 4-but-3-enyl-1-(2,6-ditert-butyl-5-methylidenecyclohexa-1,3-dien-1-yl)-2,2,6,6-tetramethylpiperidine?
4-but-3-enyl-1-(2,6-ditert-butyl-5-methylidenecyclohexa-1,3-dien-1-yl)-2,2,6,6-tetramethylpiperidine has a molecular weight of 397.69 g/mol, XLogP of 8.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-1-(2,6-ditert-butyl-5-methylidenecyclohexa-1,3-dien-1-yl)-2,2,6,6-tetramethylpiperidine is sourced from PubChem (CID 70165829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).