7-[[di(propan-2-yl)amino]methyl]-3,11-dimethyldodeca-2,6,10-trien-1-ol

C21H39NO — CID 54348231

IUPAC7-[[di(propan-2-yl)amino]methyl]-3,11-dimethyldodeca-2,6,10-trien-1-ol
SMILESCC(C)=CCCC(=CCCC(C)=CCO)CN(C(C)C)C(C)C
InChIInChI=1S/C21H39NO/c1-17(2)10-8-12-21(13-9-11-20(7)14-15-23)16-22(18(3)4)19(5)6/h10,13-14,18-19,23H,8-9,11-12,15-16H2,1-7H3
InChIKeyUDUSVQNDHBFMGV-UHFFFAOYSA-N
MW321.55 g/mol
LogP5.50
Rot. Bonds11

About 7-[[di(propan-2-yl)amino]methyl]-3,11-dimethyldodeca-2,6,10-trien-1-ol

7-[[di(propan-2-yl)amino]methyl]-3,11-dimethyldodeca-2,6,10-trien-1-ol (PubChem CID 54348231) has the molecular formula C21H39NO and a molecular weight of 321.55 g/mol. Its IUPAC name is 7-[[di(propan-2-yl)amino]methyl]-3,11-dimethyldodeca-2,6,10-trien-1-ol.

Molecular Properties

Compound Name7-[[di(propan-2-yl)amino]methyl]-3,11-dimethyldodeca-2,6,10-trien-1-ol
PubChem CID54348231
Molecular FormulaC21H39NO
Molecular Weight321.55 g/mol
Exact Mass321.30
IUPAC Name7-[[di(propan-2-yl)amino]methyl]-3,11-dimethyldodeca-2,6,10-trien-1-ol
SMILESCC(C)=CCCC(=CCCC(C)=CCO)CN(C(C)C)C(C)C
InChIInChI=1S/C21H39NO/c1-17(2)10-8-12-21(13-9-11-20(7)14-15-23)16-22(18(3)4)19(5)6/h10,13-14,18-19,23H,8-9,11-12,15-16H2,1-7H3
InChIKeyUDUSVQNDHBFMGV-UHFFFAOYSA-N
XLogP5.50
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 7-[[di(propan-2-yl)amino]methyl]-3,11-dimethyldodeca-2,6,10-trien-1-ol?
The IUPAC name of 7-[[di(propan-2-yl)amino]methyl]-3,11-dimethyldodeca-2,6,10-trien-1-ol (CID 54348231) is 7-[[di(propan-2-yl)amino]methyl]-3,11-dimethyldodeca-2,6,10-trien-1-ol.
What is the SMILES notation for 7-[[di(propan-2-yl)amino]methyl]-3,11-dimethyldodeca-2,6,10-trien-1-ol?
The canonical SMILES for 7-[[di(propan-2-yl)amino]methyl]-3,11-dimethyldodeca-2,6,10-trien-1-ol is CC(C)=CCCC(=CCCC(C)=CCO)CN(C(C)C)C(C)C.
What is the InChIKey of 7-[[di(propan-2-yl)amino]methyl]-3,11-dimethyldodeca-2,6,10-trien-1-ol?
The InChIKey is UDUSVQNDHBFMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO/c1-17(2)10-8-12-21(13-9-11-20(7)14-15-23)16-22(18(3)4)19(5)6/h10,13-14,18-19,23H,8-9,11-12,15-16H2,1-7H3.
What are the key properties of 7-[[di(propan-2-yl)amino]methyl]-3,11-dimethyldodeca-2,6,10-trien-1-ol?
7-[[di(propan-2-yl)amino]methyl]-3,11-dimethyldodeca-2,6,10-trien-1-ol has a molecular weight of 321.55 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[di(propan-2-yl)amino]methyl]-3,11-dimethyldodeca-2,6,10-trien-1-ol is sourced from PubChem (CID 54348231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).