1-hydroxyoctadec-9-enyl 2-(methylamino)acetate

C21H41NO3 — CID 91364460

IUPAC1-hydroxyoctadec-9-enyl 2-(methylamino)acetate
SMILESCCCCCCCCC=CCCCCCCCC(O)OC(=O)CNC
InChIInChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)25-21(24)19-22-2/h10-11,20,22-23H,3-9,12-19H2,1-2H3
InChIKeyBBXBBUCOYYSDDS-UHFFFAOYSA-N
MW355.56 g/mol
LogP5.10
Rot. Bonds18

About 1-hydroxyoctadec-9-enyl 2-(methylamino)acetate

1-hydroxyoctadec-9-enyl 2-(methylamino)acetate (PubChem CID 91364460) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is 1-hydroxyoctadec-9-enyl 2-(methylamino)acetate.

Molecular Properties

Compound Name1-hydroxyoctadec-9-enyl 2-(methylamino)acetate
PubChem CID91364460
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC Name1-hydroxyoctadec-9-enyl 2-(methylamino)acetate
SMILESCCCCCCCCC=CCCCCCCCC(O)OC(=O)CNC
InChIInChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)25-21(24)19-22-2/h10-11,20,22-23H,3-9,12-19H2,1-2H3
InChIKeyBBXBBUCOYYSDDS-UHFFFAOYSA-N
XLogP5.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.56
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-hydroxyhexyl (Z)-octadec-9-enoate
CID 88844535
1,6-dihydroxyhexyl (9Z,12Z)-octadeca-9,12-dienoate
CID 140562104
undecan-6-yl 2-(methylamino)acetate
CID 135139014
[(Z)-octadec-9-enyl] 2-(methylamino)acetate
CID 6436362
bis(1-hydroxydodecyl) carbonate
CID 141306739
[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(methylamino)butanoate
CID 139503106
(Z)-1-octadec-1-enoxyoctadec-9-en-1-ol
CID 173127737
1-octadec-9-enoyloxybutyl octadec-9-enoate
CID 54119316
1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate
CID 141044685
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
[1,4-bis(methylamino)-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-nonadec-10-enoate
CID 176591813
2-ethyldocos-13-enamide
CID 173006662

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyoctadec-9-enyl 2-(methylamino)acetate?
The IUPAC name of 1-hydroxyoctadec-9-enyl 2-(methylamino)acetate (CID 91364460) is 1-hydroxyoctadec-9-enyl 2-(methylamino)acetate.
What is the SMILES notation for 1-hydroxyoctadec-9-enyl 2-(methylamino)acetate?
The canonical SMILES for 1-hydroxyoctadec-9-enyl 2-(methylamino)acetate is CCCCCCCCC=CCCCCCCCC(O)OC(=O)CNC.
What is the InChIKey of 1-hydroxyoctadec-9-enyl 2-(methylamino)acetate?
The InChIKey is BBXBBUCOYYSDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)25-21(24)19-22-2/h10-11,20,22-23H,3-9,12-19H2,1-2H3.
What are the key properties of 1-hydroxyoctadec-9-enyl 2-(methylamino)acetate?
1-hydroxyoctadec-9-enyl 2-(methylamino)acetate has a molecular weight of 355.56 g/mol, XLogP of 5.10, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyoctadec-9-enyl 2-(methylamino)acetate is sourced from PubChem (CID 91364460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).