3-(diethylamino)-4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)butan-2-one

C23H42N2O — CID 54365770

IUPAC3-(diethylamino)-4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)butan-2-one
SMILESCCN(CC)C(CNCC=C(C)CCC=C(C)CCC=C(C)C)C(C)=O
InChIInChI=1S/C23H42N2O/c1-8-25(9-2)23(22(7)26)18-24-17-16-21(6)15-11-14-20(5)13-10-12-19(3)4/h12,14,16,23-24H,8-11,13,15,17-18H2,1-7H3
InChIKeyUPQVSWJRTWJIHT-UHFFFAOYSA-N
MW362.60 g/mol
LogP5.29
Rot. Bonds14

About 3-(diethylamino)-4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)butan-2-one

3-(diethylamino)-4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)butan-2-one (PubChem CID 54365770) has the molecular formula C23H42N2O and a molecular weight of 362.60 g/mol. Its IUPAC name is 3-(diethylamino)-4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)butan-2-one.

Molecular Properties

Compound Name3-(diethylamino)-4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)butan-2-one
PubChem CID54365770
Molecular FormulaC23H42N2O
Molecular Weight362.60 g/mol
Exact Mass362.33
IUPAC Name3-(diethylamino)-4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)butan-2-one
SMILESCCN(CC)C(CNCC=C(C)CCC=C(C)CCC=C(C)C)C(C)=O
InChIInChI=1S/C23H42N2O/c1-8-25(9-2)23(22(7)26)18-24-17-16-21(6)15-11-14-20(5)13-10-12-19(3)4/h12,14,16,23-24H,8-11,13,15,17-18H2,1-7H3
InChIKeyUPQVSWJRTWJIHT-UHFFFAOYSA-N
XLogP5.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,6E)-3,7,11-trimethyl-N-[(5E)-2,6,10-trimethylundeca-5,9-dienyl]dodeca-2,6,10-trien-1-amine
CID 10431909
N-[(2Z)-3,7-dimethylocta-2,6-dienyl]acetamide
CID 14993064
N,N'-bis[(2E)-3,7-dimethylocta-2,6-dienyl]oxamide
CID 59266741
N-tert-butyl-3,7,11-trimethyldodeca-2,6,10-trien-1-amine
CID 54479150
N-[(2E)-3,7-dimethylocta-2,6-dienyl]butanamide
CID 59793391
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
N,N'-bis(3,7-dimethylocta-2,6-dienyl)but-2-enediamide
CID 71441350
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
(6E,10E,14E,18E)-2,6,11,15,19-pentamethylhenicosa-2,6,10,14,18-pentaene
CID 91751137

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)butan-2-one?
The IUPAC name of 3-(diethylamino)-4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)butan-2-one (CID 54365770) is 3-(diethylamino)-4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)butan-2-one.
What is the SMILES notation for 3-(diethylamino)-4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)butan-2-one?
The canonical SMILES for 3-(diethylamino)-4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)butan-2-one is CCN(CC)C(CNCC=C(C)CCC=C(C)CCC=C(C)C)C(C)=O.
What is the InChIKey of 3-(diethylamino)-4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)butan-2-one?
The InChIKey is UPQVSWJRTWJIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O/c1-8-25(9-2)23(22(7)26)18-24-17-16-21(6)15-11-14-20(5)13-10-12-19(3)4/h12,14,16,23-24H,8-11,13,15,17-18H2,1-7H3.
What are the key properties of 3-(diethylamino)-4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)butan-2-one?
3-(diethylamino)-4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)butan-2-one has a molecular weight of 362.60 g/mol, XLogP of 5.29, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)butan-2-one is sourced from PubChem (CID 54365770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).