1-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]amino]octadecan-1-ol

C25H51NO4 — CID 137425834

IUPAC1-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]amino]octadecan-1-ol
SMILESCCCCCCCCCCCCCCCCCC(O)NC1(CO)COC(C)(C)OC1
InChIInChI=1S/C25H51NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(28)26-25(20-27)21-29-24(2,3)30-22-25/h23,26-28H,4-22H2,1-3H3
InChIKeyPJRIGJAOKPMAKE-UHFFFAOYSA-N
MW429.69 g/mol
LogP5.67
Rot. Bonds19

About 1-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]amino]octadecan-1-ol

1-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]amino]octadecan-1-ol (PubChem CID 137425834) has the molecular formula C25H51NO4 and a molecular weight of 429.69 g/mol. Its IUPAC name is 1-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]amino]octadecan-1-ol.

Molecular Properties

Compound Name1-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]amino]octadecan-1-ol
PubChem CID137425834
Molecular FormulaC25H51NO4
Molecular Weight429.69 g/mol
Exact Mass429.38
IUPAC Name1-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]amino]octadecan-1-ol
SMILESCCCCCCCCCCCCCCCCCC(O)NC1(CO)COC(C)(C)OC1
InChIInChI=1S/C25H51NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(28)26-25(20-27)21-29-24(2,3)30-22-25/h23,26-28H,4-22H2,1-3H3
InChIKeyPJRIGJAOKPMAKE-UHFFFAOYSA-N
XLogP5.67
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.69
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]amino]octadecan-1-ol with MolForge

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Related Compounds

N-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]octadecanamide
CID 129305066
1-(1-hydroxyicosylamino)cyclopentan-1-ol
CID 139619698
2-methyl-2-nonadecyloxirane
CID 87754306
2-icosyl-2-methyloxirane
CID 87753382
2-hexadecyl-2-methyloxirane
CID 87444144
1-(3-hydroxypropylamino)octan-1-ol
CID 57106869
1-(3-hydroxypropylamino)decan-1-ol
CID 57171427
1-(propylamino)dodecan-1-ol
CID 88518023
1-(pentylamino)dodecan-1-ol
CID 88518034
1-(ethylamino)tetradecan-1-ol
CID 88518024
1-(hexadecylamino)docosan-1-ol
CID 88518088
1-(propylamino)nonan-1-ol
CID 88518015

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]amino]octadecan-1-ol?
The IUPAC name of 1-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]amino]octadecan-1-ol (CID 137425834) is 1-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]amino]octadecan-1-ol.
What is the SMILES notation for 1-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]amino]octadecan-1-ol?
The canonical SMILES for 1-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]amino]octadecan-1-ol is CCCCCCCCCCCCCCCCCC(O)NC1(CO)COC(C)(C)OC1.
What is the InChIKey of 1-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]amino]octadecan-1-ol?
The InChIKey is PJRIGJAOKPMAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(28)26-25(20-27)21-29-24(2,3)30-22-25/h23,26-28H,4-22H2,1-3H3.
What are the key properties of 1-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]amino]octadecan-1-ol?
1-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]amino]octadecan-1-ol has a molecular weight of 429.69 g/mol, XLogP of 5.67, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]amino]octadecan-1-ol is sourced from PubChem (CID 137425834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).