(2-aminoacetyl) (9Z,12Z)-octadeca-9,12-dieneperoxoate

C20H35NO4 — CID 171919221

IUPAC(2-aminoacetyl) (9Z,12Z)-octadeca-9,12-dieneperoxoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OOC(=O)CN
InChIInChI=1S/C20H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)24-25-20(23)18-21/h6-7,9-10H,2-5,8,11-18,21H2,1H3/b7-6-,10-9-
InChIKeyQVOPQZQQMYEVDA-HZJYTTRNSA-N
MW353.50 g/mol
LogP4.76
Rot. Bonds15

About (2-aminoacetyl) (9Z,12Z)-octadeca-9,12-dieneperoxoate

(2-aminoacetyl) (9Z,12Z)-octadeca-9,12-dieneperoxoate (PubChem CID 171919221) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is (2-aminoacetyl) (9Z,12Z)-octadeca-9,12-dieneperoxoate.

Molecular Properties

Compound Name(2-aminoacetyl) (9Z,12Z)-octadeca-9,12-dieneperoxoate
PubChem CID171919221
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Name(2-aminoacetyl) (9Z,12Z)-octadeca-9,12-dieneperoxoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OOC(=O)CN
InChIInChI=1S/C20H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)24-25-20(23)18-21/h6-7,9-10H,2-5,8,11-18,21H2,1H3/b7-6-,10-9-
InChIKeyQVOPQZQQMYEVDA-HZJYTTRNSA-N
XLogP4.76
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196
icosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate
CID 54235678
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
[3-(2-aminoacetyl)oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 171724483
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
propyl icosa-8,11,14-trienoate
CID 54202296
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651

Frequently Asked Questions

What is the IUPAC name of (2-aminoacetyl) (9Z,12Z)-octadeca-9,12-dieneperoxoate?
The IUPAC name of (2-aminoacetyl) (9Z,12Z)-octadeca-9,12-dieneperoxoate (CID 171919221) is (2-aminoacetyl) (9Z,12Z)-octadeca-9,12-dieneperoxoate.
What is the SMILES notation for (2-aminoacetyl) (9Z,12Z)-octadeca-9,12-dieneperoxoate?
The canonical SMILES for (2-aminoacetyl) (9Z,12Z)-octadeca-9,12-dieneperoxoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OOC(=O)CN.
What is the InChIKey of (2-aminoacetyl) (9Z,12Z)-octadeca-9,12-dieneperoxoate?
The InChIKey is QVOPQZQQMYEVDA-HZJYTTRNSA-N. The full InChI is InChI=1S/C20H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)24-25-20(23)18-21/h6-7,9-10H,2-5,8,11-18,21H2,1H3/b7-6-,10-9-.
What are the key properties of (2-aminoacetyl) (9Z,12Z)-octadeca-9,12-dieneperoxoate?
(2-aminoacetyl) (9Z,12Z)-octadeca-9,12-dieneperoxoate has a molecular weight of 353.50 g/mol, XLogP of 4.76, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminoacetyl) (9Z,12Z)-octadeca-9,12-dieneperoxoate is sourced from PubChem (CID 171919221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).