(2S,3R)-2-(dodecylamino)octadecan-3-ol

C30H63NO — CID 139552165

IUPAC(2S,3R)-2-(dodecylamino)octadecan-3-ol
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](C)NCCCCCCCCCCCC
InChIInChI=1S/C30H63NO/c1-4-6-8-10-12-14-16-17-18-19-21-23-25-27-30(32)29(3)31-28-26-24-22-20-15-13-11-9-7-5-2/h29-32H,4-28H2,1-3H3/t29-,30+/m0/s1
InChIKeyODKXSGLTLNVECO-XZWHSSHBSA-N
MW453.84 g/mol
LogP9.73
Rot. Bonds27

About (2S,3R)-2-(dodecylamino)octadecan-3-ol

(2S,3R)-2-(dodecylamino)octadecan-3-ol (PubChem CID 139552165) has the molecular formula C30H63NO and a molecular weight of 453.84 g/mol. Its IUPAC name is (2S,3R)-2-(dodecylamino)octadecan-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-(dodecylamino)octadecan-3-ol
PubChem CID139552165
Molecular FormulaC30H63NO
Molecular Weight453.84 g/mol
Exact Mass453.49
IUPAC Name(2S,3R)-2-(dodecylamino)octadecan-3-ol
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](C)NCCCCCCCCCCCC
InChIInChI=1S/C30H63NO/c1-4-6-8-10-12-14-16-17-18-19-21-23-25-27-30(32)29(3)31-28-26-24-22-20-15-13-11-9-7-5-2/h29-32H,4-28H2,1-3H3/t29-,30+/m0/s1
InChIKeyODKXSGLTLNVECO-XZWHSSHBSA-N
XLogP9.73
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.84
LogP ≤ 59.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(tetradecylamino)propane-1,1-diol
CID 174762987
1-(hexadecylamino)docosan-1-ol
CID 88518088
1-(pentylamino)dodecan-1-ol
CID 88518034
1-(octylamino)dodecan-1-ol
CID 88518081
(2R,3S)-dodecane-2,3-diol
CID 163394646
7-methylhexadecan-8-ol
CID 122652609
N-(3-methylbutan-2-yl)heptan-1-amine
CID 43131205
8-methyltetradecan-7-ol
CID 88908615
nonacosane-14,15-diol
CID 91509633
N-heptan-2-yldodecan-1-amine
CID 63491878
N-octan-2-ylnonan-1-amine
CID 63491715
1-(butylamino)dodecan-1-ol
CID 88517958

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(dodecylamino)octadecan-3-ol?
The IUPAC name of (2S,3R)-2-(dodecylamino)octadecan-3-ol (CID 139552165) is (2S,3R)-2-(dodecylamino)octadecan-3-ol.
What is the SMILES notation for (2S,3R)-2-(dodecylamino)octadecan-3-ol?
The canonical SMILES for (2S,3R)-2-(dodecylamino)octadecan-3-ol is CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)NCCCCCCCCCCCC.
What is the InChIKey of (2S,3R)-2-(dodecylamino)octadecan-3-ol?
The InChIKey is ODKXSGLTLNVECO-XZWHSSHBSA-N. The full InChI is InChI=1S/C30H63NO/c1-4-6-8-10-12-14-16-17-18-19-21-23-25-27-30(32)29(3)31-28-26-24-22-20-15-13-11-9-7-5-2/h29-32H,4-28H2,1-3H3/t29-,30+/m0/s1.
What are the key properties of (2S,3R)-2-(dodecylamino)octadecan-3-ol?
(2S,3R)-2-(dodecylamino)octadecan-3-ol has a molecular weight of 453.84 g/mol, XLogP of 9.73, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(dodecylamino)octadecan-3-ol is sourced from PubChem (CID 139552165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).