1-[dodecyl(4-methylpent-4-enyl)amino]dodecan-2-ol

C30H61NO — CID 177164345

IUPAC1-[dodecyl(4-methylpent-4-enyl)amino]dodecan-2-ol
SMILESC=C(C)CCCN(CCCCCCCCCCCC)CC(O)CCCCCCCCCC
InChIInChI=1S/C30H61NO/c1-5-7-9-11-13-15-16-18-20-22-26-31(27-23-24-29(3)4)28-30(32)25-21-19-17-14-12-10-8-6-2/h30,32H,3,5-28H2,1-2,4H3
InChIKeyPIZIBOUNVZUYFC-UHFFFAOYSA-N
MW451.82 g/mol
LogP9.46
Rot. Bonds26

About 1-[dodecyl(4-methylpent-4-enyl)amino]dodecan-2-ol

1-[dodecyl(4-methylpent-4-enyl)amino]dodecan-2-ol (PubChem CID 177164345) has the molecular formula C30H61NO and a molecular weight of 451.82 g/mol. Its IUPAC name is 1-[dodecyl(4-methylpent-4-enyl)amino]dodecan-2-ol.

Molecular Properties

Compound Name1-[dodecyl(4-methylpent-4-enyl)amino]dodecan-2-ol
PubChem CID177164345
Molecular FormulaC30H61NO
Molecular Weight451.82 g/mol
Exact Mass451.48
IUPAC Name1-[dodecyl(4-methylpent-4-enyl)amino]dodecan-2-ol
SMILESC=C(C)CCCN(CCCCCCCCCCCC)CC(O)CCCCCCCCCC
InChIInChI=1S/C30H61NO/c1-5-7-9-11-13-15-16-18-20-22-26-31(27-23-24-29(3)4)28-30(32)25-21-19-17-14-12-10-8-6-2/h30,32H,3,5-28H2,1-2,4H3
InChIKeyPIZIBOUNVZUYFC-UHFFFAOYSA-N
XLogP9.46
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.82
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-[Di(propan-2-yl)amino]dec-9-en-2-ol
CID 22975447
6-Methyl-1-pyrrolidin-1-ylhept-6-ene-1,2-diol
CID 23045431
1-[2-Hydroxyoctadec-9-enyl(methyl)amino]octadec-9-en-2-ol
CID 53950096
(Z)-1-(dimethylamino)henicos-12-en-2-ol
CID 88077987
2-hydroxyethyl-bis[(Z)-2-hydroxyicos-11-enyl]-methylazanium
CID 88518107
(Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-methylamino]octadec-9-en-2-ol
CID 88738498
(Z)-1-(dimethylamino)icos-11-en-2-ol
CID 90344729
1-[2-Hydroxyethyl(methyl)amino]tetracos-15-en-2-ol
CID 90980738
1-(Dimethylamino)henicos-12-en-2-ol
CID 91003549
Dec-9-enyl-(2-hydroxybutyl)-dimethylazanium
CID 118880530
(12Z,15Z)-1-(dimethylamino)henicosa-12,15-dien-2-ol
CID 130349194
1-[Heptadec-1-en-2-yl(2-hydroxyethyl)amino]henicosan-2-ol
CID 132149793

Frequently Asked Questions

What is the IUPAC name of 1-[dodecyl(4-methylpent-4-enyl)amino]dodecan-2-ol?
The IUPAC name of 1-[dodecyl(4-methylpent-4-enyl)amino]dodecan-2-ol (CID 177164345) is 1-[dodecyl(4-methylpent-4-enyl)amino]dodecan-2-ol.
What is the SMILES notation for 1-[dodecyl(4-methylpent-4-enyl)amino]dodecan-2-ol?
The canonical SMILES for 1-[dodecyl(4-methylpent-4-enyl)amino]dodecan-2-ol is C=C(C)CCCN(CCCCCCCCCCCC)CC(O)CCCCCCCCCC.
What is the InChIKey of 1-[dodecyl(4-methylpent-4-enyl)amino]dodecan-2-ol?
The InChIKey is PIZIBOUNVZUYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H61NO/c1-5-7-9-11-13-15-16-18-20-22-26-31(27-23-24-29(3)4)28-30(32)25-21-19-17-14-12-10-8-6-2/h30,32H,3,5-28H2,1-2,4H3.
What are the key properties of 1-[dodecyl(4-methylpent-4-enyl)amino]dodecan-2-ol?
1-[dodecyl(4-methylpent-4-enyl)amino]dodecan-2-ol has a molecular weight of 451.82 g/mol, XLogP of 9.46, 26 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dodecyl(4-methylpent-4-enyl)amino]dodecan-2-ol is sourced from PubChem (CID 177164345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).