3-[2,3-dihydroxypropyl-[(E)-undec-4-enyl]amino]propane-1,2-diol

C17H35NO4 — CID 101275334

IUPAC3-[2,3-dihydroxypropyl-[(E)-undec-4-enyl]amino]propane-1,2-diol
SMILESCCCCCC/C=C/CCCN(CC(O)CO)CC(O)CO
InChIInChI=1S/C17H35NO4/c1-2-3-4-5-6-7-8-9-10-11-18(12-16(21)14-19)13-17(22)15-20/h7-8,16-17,19-22H,2-6,9-15H2,1H3/b8-7+
InChIKeyXTPYCLDCUQDYTL-BQYQJAHWSA-N
MW317.47 g/mol
LogP1.30
Rot. Bonds15

About 3-[2,3-dihydroxypropyl-[(E)-undec-4-enyl]amino]propane-1,2-diol

3-[2,3-dihydroxypropyl-[(E)-undec-4-enyl]amino]propane-1,2-diol (PubChem CID 101275334) has the molecular formula C17H35NO4 and a molecular weight of 317.47 g/mol. Its IUPAC name is 3-[2,3-dihydroxypropyl-[(E)-undec-4-enyl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[2,3-dihydroxypropyl-[(E)-undec-4-enyl]amino]propane-1,2-diol
PubChem CID101275334
Molecular FormulaC17H35NO4
Molecular Weight317.47 g/mol
Exact Mass317.26
IUPAC Name3-[2,3-dihydroxypropyl-[(E)-undec-4-enyl]amino]propane-1,2-diol
SMILESCCCCCC/C=C/CCCN(CC(O)CO)CC(O)CO
InChIInChI=1S/C17H35NO4/c1-2-3-4-5-6-7-8-9-10-11-18(12-16(21)14-19)13-17(22)15-20/h7-8,16-17,19-22H,2-6,9-15H2,1H3/b8-7+
InChIKeyXTPYCLDCUQDYTL-BQYQJAHWSA-N
XLogP1.30
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

3-[bis(octadeca-9,12-dienyl)amino]propane-1,2-diol
CID 76710397
(2S)-3-[[(2S)-2,3-dihydroxypropyl]-dodecylamino]propane-1,2-diol
CID 91864838
(4Z,7Z)-1-[4-hydroxybutyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol
CID 171428726
(2R)-3-[dodecyl(2-hydroxyethyl)amino]propane-1,2-diol
CID 98095005
octadec-9-ene-1,2-diol
CID 139720566
(E)-nonadec-5-ene-1,2-diol
CID 142781627
1-amino-3-[5-[(3-amino-2-hydroxypropyl)-[(9E,12E)-octadeca-9,12-dienyl]amino]pentyl-[(9E,12Z)-octadeca-9,12-dienyl]amino]propan-2-ol
CID 155602039
(E)-dec-4-ene-1,2-diol
CID 13288576
(E)-N,N-diethylheptadec-4-en-1-amine
CID 102116402
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol
CID 87291099
propane-1,2,3-triol;tridec-2-ene
CID 159701393

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydroxypropyl-[(E)-undec-4-enyl]amino]propane-1,2-diol?
The IUPAC name of 3-[2,3-dihydroxypropyl-[(E)-undec-4-enyl]amino]propane-1,2-diol (CID 101275334) is 3-[2,3-dihydroxypropyl-[(E)-undec-4-enyl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[2,3-dihydroxypropyl-[(E)-undec-4-enyl]amino]propane-1,2-diol?
The canonical SMILES for 3-[2,3-dihydroxypropyl-[(E)-undec-4-enyl]amino]propane-1,2-diol is CCCCCC/C=C/CCCN(CC(O)CO)CC(O)CO.
What is the InChIKey of 3-[2,3-dihydroxypropyl-[(E)-undec-4-enyl]amino]propane-1,2-diol?
The InChIKey is XTPYCLDCUQDYTL-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H35NO4/c1-2-3-4-5-6-7-8-9-10-11-18(12-16(21)14-19)13-17(22)15-20/h7-8,16-17,19-22H,2-6,9-15H2,1H3/b8-7+.
What are the key properties of 3-[2,3-dihydroxypropyl-[(E)-undec-4-enyl]amino]propane-1,2-diol?
3-[2,3-dihydroxypropyl-[(E)-undec-4-enyl]amino]propane-1,2-diol has a molecular weight of 317.47 g/mol, XLogP of 1.30, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydroxypropyl-[(E)-undec-4-enyl]amino]propane-1,2-diol is sourced from PubChem (CID 101275334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).