2-(diethylamino)ethanol;2,3-dihydroxypropyl (Z)-octadec-9-enoate

C27H55NO5 — CID 162119756

IUPAC2-(diethylamino)ethanol;2,3-dihydroxypropyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO.CCN(CC)CCO
InChIInChI=1S/C21H40O4.C6H15NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;1-3-7(4-2)5-6-8/h9-10,20,22-23H,2-8,11-19H2,1H3;8H,3-6H2,1-2H3/b10-9-;
InChIKeyZHGCQSOSOMSBCS-KVVVOXFISA-N
MW473.74 g/mol
LogP5.24
Rot. Bonds22

About 2-(diethylamino)ethanol;2,3-dihydroxypropyl (Z)-octadec-9-enoate

2-(diethylamino)ethanol;2,3-dihydroxypropyl (Z)-octadec-9-enoate (PubChem CID 162119756) has the molecular formula C27H55NO5 and a molecular weight of 473.74 g/mol. Its IUPAC name is 2-(diethylamino)ethanol;2,3-dihydroxypropyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-(diethylamino)ethanol;2,3-dihydroxypropyl (Z)-octadec-9-enoate
PubChem CID162119756
Molecular FormulaC27H55NO5
Molecular Weight473.74 g/mol
Exact Mass473.41
IUPAC Name2-(diethylamino)ethanol;2,3-dihydroxypropyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO.CCN(CC)CCO
InChIInChI=1S/C21H40O4.C6H15NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;1-3-7(4-2)5-6-8/h9-10,20,22-23H,2-8,11-19H2,1H3;8H,3-6H2,1-2H3/b10-9-;
InChIKeyZHGCQSOSOMSBCS-KVVVOXFISA-N
XLogP5.24
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.74
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(diethylamino)ethanol;2,3-dihydroxypropyl (Z)-octadec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977
[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
CID 54294271
2,3-dihydroxypropyl (Z)-pentadec-9-enoate
CID 138299634
2,3-dihydroxypropyl (Z)-octadec-9-enoate;phosphane
CID 174809478
[(2R)-2,3-dihydroxypropyl] (Z)-tetradec-9-enoate
CID 53301866
[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302
[(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate
CID 134733630
2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol
CID 131713685
2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid
CID 174110095
2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid
CID 175263022
[(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 99937659
2,3-dihydroxypropyl (9Z,11E)-octadeca-9,11-dienoate
CID 23654475

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethanol;2,3-dihydroxypropyl (Z)-octadec-9-enoate?
The IUPAC name of 2-(diethylamino)ethanol;2,3-dihydroxypropyl (Z)-octadec-9-enoate (CID 162119756) is 2-(diethylamino)ethanol;2,3-dihydroxypropyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-(diethylamino)ethanol;2,3-dihydroxypropyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-(diethylamino)ethanol;2,3-dihydroxypropyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO.CCN(CC)CCO.
What is the InChIKey of 2-(diethylamino)ethanol;2,3-dihydroxypropyl (Z)-octadec-9-enoate?
The InChIKey is ZHGCQSOSOMSBCS-KVVVOXFISA-N. The full InChI is InChI=1S/C21H40O4.C6H15NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;1-3-7(4-2)5-6-8/h9-10,20,22-23H,2-8,11-19H2,1H3;8H,3-6H2,1-2H3/b10-9-;.
What are the key properties of 2-(diethylamino)ethanol;2,3-dihydroxypropyl (Z)-octadec-9-enoate?
2-(diethylamino)ethanol;2,3-dihydroxypropyl (Z)-octadec-9-enoate has a molecular weight of 473.74 g/mol, XLogP of 5.24, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethanol;2,3-dihydroxypropyl (Z)-octadec-9-enoate is sourced from PubChem (CID 162119756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).