12-[di(propan-2-yl)amino]dodec-1-en-1-ol

C18H37NO — CID 142764004

IUPAC12-[di(propan-2-yl)amino]dodec-1-en-1-ol
SMILESCC(C)N(CCCCCCCCCCC=CO)C(C)C
InChIInChI=1S/C18H37NO/c1-17(2)19(18(3)4)15-13-11-9-7-5-6-8-10-12-14-16-20/h14,16-18,20H,5-13,15H2,1-4H3
InChIKeyZYITULNXOPVKMZ-UHFFFAOYSA-N
MW283.50 g/mol
LogP5.69
Rot. Bonds13

About 12-[di(propan-2-yl)amino]dodec-1-en-1-ol

12-[di(propan-2-yl)amino]dodec-1-en-1-ol (PubChem CID 142764004) has the molecular formula C18H37NO and a molecular weight of 283.50 g/mol. Its IUPAC name is 12-[di(propan-2-yl)amino]dodec-1-en-1-ol.

Molecular Properties

Compound Name12-[di(propan-2-yl)amino]dodec-1-en-1-ol
PubChem CID142764004
Molecular FormulaC18H37NO
Molecular Weight283.50 g/mol
Exact Mass283.29
IUPAC Name12-[di(propan-2-yl)amino]dodec-1-en-1-ol
SMILESCC(C)N(CCCCCCCCCCC=CO)C(C)C
InChIInChI=1S/C18H37NO/c1-17(2)19(18(3)4)15-13-11-9-7-5-6-8-10-12-14-16-20/h14,16-18,20H,5-13,15H2,1-4H3
InChIKeyZYITULNXOPVKMZ-UHFFFAOYSA-N
XLogP5.69
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.50
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(1-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride
CID 20838683
2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium
CID 71587719
2-hydroxyethyl-methyl-octadecan-2-yl-[(E)-octadec-9-enyl]azanium
CID 18346920
2-[Methyl(octadec-9-enyl)amino]ethanol
CID 53870988
2-Hydroxyethyl-dimethyl-octadec-9-enylazanium
CID 54265777
(1-Dodecyl-2-ethenylpiperidin-1-ium-1-yl)methanol
CID 57200194
1-[1-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol
CID 57495124
2-hydroxyethyl-methyl-octadecan-2-yl-[(Z)-octadec-9-enyl]azanium
CID 59032277
ethyl-(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium
CID 59032278
[(Z)-heptacos-9-en-11-yl]-(2-hydroxyethyl)-methyl-octadecylazanium
CID 59898327
[(Z)-docos-13-en-11-yl]-bis(2-hydroxyethyl)-methylazanium
CID 60018535
Heptacos-9-en-11-yl-(2-hydroxyethyl)-methyl-octadecylazanium
CID 72591035

Frequently Asked Questions

What is the IUPAC name of 12-[di(propan-2-yl)amino]dodec-1-en-1-ol?
The IUPAC name of 12-[di(propan-2-yl)amino]dodec-1-en-1-ol (CID 142764004) is 12-[di(propan-2-yl)amino]dodec-1-en-1-ol.
What is the SMILES notation for 12-[di(propan-2-yl)amino]dodec-1-en-1-ol?
The canonical SMILES for 12-[di(propan-2-yl)amino]dodec-1-en-1-ol is CC(C)N(CCCCCCCCCCC=CO)C(C)C.
What is the InChIKey of 12-[di(propan-2-yl)amino]dodec-1-en-1-ol?
The InChIKey is ZYITULNXOPVKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO/c1-17(2)19(18(3)4)15-13-11-9-7-5-6-8-10-12-14-16-20/h14,16-18,20H,5-13,15H2,1-4H3.
What are the key properties of 12-[di(propan-2-yl)amino]dodec-1-en-1-ol?
12-[di(propan-2-yl)amino]dodec-1-en-1-ol has a molecular weight of 283.50 g/mol, XLogP of 5.69, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[di(propan-2-yl)amino]dodec-1-en-1-ol is sourced from PubChem (CID 142764004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).