4-tert-butyl-2-(diethylaminomethyl)-6-[(3Z)-hexa-1,3,5-trien-2-yl]phenol

C21H31NO — CID 59562041

IUPAC4-tert-butyl-2-(diethylaminomethyl)-6-[(3Z)-hexa-1,3,5-trien-2-yl]phenol
SMILESC=C/C=C\C(=C)c1cc(C(C)(C)C)cc(CN(CC)CC)c1O
InChIInChI=1S/C21H31NO/c1-8-11-12-16(4)19-14-18(21(5,6)7)13-17(20(19)23)15-22(9-2)10-3/h8,11-14,23H,1,4,9-10,15H2,2-3,5-7H3/b12-11-
InChIKeyVLZNJZQESAKBNR-QXMHVHEDSA-N
MW313.49 g/mol
LogP5.29
Rot. Bonds7

About 4-tert-butyl-2-(diethylaminomethyl)-6-[(3Z)-hexa-1,3,5-trien-2-yl]phenol

4-tert-butyl-2-(diethylaminomethyl)-6-[(3Z)-hexa-1,3,5-trien-2-yl]phenol (PubChem CID 59562041) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is 4-tert-butyl-2-(diethylaminomethyl)-6-[(3Z)-hexa-1,3,5-trien-2-yl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-(diethylaminomethyl)-6-[(3Z)-hexa-1,3,5-trien-2-yl]phenol
PubChem CID59562041
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name4-tert-butyl-2-(diethylaminomethyl)-6-[(3Z)-hexa-1,3,5-trien-2-yl]phenol
SMILESC=C/C=C\C(=C)c1cc(C(C)(C)C)cc(CN(CC)CC)c1O
InChIInChI=1S/C21H31NO/c1-8-11-12-16(4)19-14-18(21(5,6)7)13-17(20(19)23)15-22(9-2)10-3/h8,11-14,23H,1,4,9-10,15H2,2-3,5-7H3/b12-11-
InChIKeyVLZNJZQESAKBNR-QXMHVHEDSA-N
XLogP5.29
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(diethylaminomethyl)-6-[(3Z)-hexa-1,3,5-trien-2-yl]phenol?
The IUPAC name of 4-tert-butyl-2-(diethylaminomethyl)-6-[(3Z)-hexa-1,3,5-trien-2-yl]phenol (CID 59562041) is 4-tert-butyl-2-(diethylaminomethyl)-6-[(3Z)-hexa-1,3,5-trien-2-yl]phenol.
What is the SMILES notation for 4-tert-butyl-2-(diethylaminomethyl)-6-[(3Z)-hexa-1,3,5-trien-2-yl]phenol?
The canonical SMILES for 4-tert-butyl-2-(diethylaminomethyl)-6-[(3Z)-hexa-1,3,5-trien-2-yl]phenol is C=C/C=C\C(=C)c1cc(C(C)(C)C)cc(CN(CC)CC)c1O.
What is the InChIKey of 4-tert-butyl-2-(diethylaminomethyl)-6-[(3Z)-hexa-1,3,5-trien-2-yl]phenol?
The InChIKey is VLZNJZQESAKBNR-QXMHVHEDSA-N. The full InChI is InChI=1S/C21H31NO/c1-8-11-12-16(4)19-14-18(21(5,6)7)13-17(20(19)23)15-22(9-2)10-3/h8,11-14,23H,1,4,9-10,15H2,2-3,5-7H3/b12-11-.
What are the key properties of 4-tert-butyl-2-(diethylaminomethyl)-6-[(3Z)-hexa-1,3,5-trien-2-yl]phenol?
4-tert-butyl-2-(diethylaminomethyl)-6-[(3Z)-hexa-1,3,5-trien-2-yl]phenol has a molecular weight of 313.49 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(diethylaminomethyl)-6-[(3Z)-hexa-1,3,5-trien-2-yl]phenol is sourced from PubChem (CID 59562041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).