[bis(1-hydroxyethyl)amino] dodecanoate

C16H33NO4 — CID 57192551

IUPAC[bis(1-hydroxyethyl)amino] dodecanoate
SMILESCCCCCCCCCCCC(=O)ON(C(C)O)C(C)O
InChIInChI=1S/C16H33NO4/c1-4-5-6-7-8-9-10-11-12-13-16(20)21-17(14(2)18)15(3)19/h14-15,18-19H,4-13H2,1-3H3
InChIKeyJXDUSXHAJINWCY-UHFFFAOYSA-N
MW303.44 g/mol
LogP3.34
Rot. Bonds13

About [bis(1-hydroxyethyl)amino] dodecanoate

[bis(1-hydroxyethyl)amino] dodecanoate (PubChem CID 57192551) has the molecular formula C16H33NO4 and a molecular weight of 303.44 g/mol. Its IUPAC name is [bis(1-hydroxyethyl)amino] dodecanoate.

Molecular Properties

Compound Name[bis(1-hydroxyethyl)amino] dodecanoate
PubChem CID57192551
Molecular FormulaC16H33NO4
Molecular Weight303.44 g/mol
Exact Mass303.24
IUPAC Name[bis(1-hydroxyethyl)amino] dodecanoate
SMILESCCCCCCCCCCCC(=O)ON(C(C)O)C(C)O
InChIInChI=1S/C16H33NO4/c1-4-5-6-7-8-9-10-11-12-13-16(20)21-17(14(2)18)15(3)19/h14-15,18-19H,4-13H2,1-3H3
InChIKeyJXDUSXHAJINWCY-UHFFFAOYSA-N
XLogP3.34
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethylamino pentadecanoate
CID 57147620
dodecanoyl dodecaneperoxoate;propan-2-ol
CID 174989441
1-hydroxyethyl hexadecanoate
CID 87454687
1-hydroxyethyl decanoate
CID 176884014
1,1-dihydroxypropan-2-yl octadecanoate
CID 130277700
propan-2-yl undecanoate
CID 3016538
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
dihydroxymethyl nonanoate
CID 118275765
[(2R)-2-hydroxypropyl] dodecanoate
CID 73416019
2-hydroxypropyl tricosanoate
CID 102118698
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
azane;dihydroxymethyl octadecanoate
CID 174373244

Frequently Asked Questions

What is the IUPAC name of [bis(1-hydroxyethyl)amino] dodecanoate?
The IUPAC name of [bis(1-hydroxyethyl)amino] dodecanoate (CID 57192551) is [bis(1-hydroxyethyl)amino] dodecanoate.
What is the SMILES notation for [bis(1-hydroxyethyl)amino] dodecanoate?
The canonical SMILES for [bis(1-hydroxyethyl)amino] dodecanoate is CCCCCCCCCCCC(=O)ON(C(C)O)C(C)O.
What is the InChIKey of [bis(1-hydroxyethyl)amino] dodecanoate?
The InChIKey is JXDUSXHAJINWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO4/c1-4-5-6-7-8-9-10-11-12-13-16(20)21-17(14(2)18)15(3)19/h14-15,18-19H,4-13H2,1-3H3.
What are the key properties of [bis(1-hydroxyethyl)amino] dodecanoate?
[bis(1-hydroxyethyl)amino] dodecanoate has a molecular weight of 303.44 g/mol, XLogP of 3.34, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(1-hydroxyethyl)amino] dodecanoate is sourced from PubChem (CID 57192551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).