2-acetamidododecyl octadec-9-enoate

C32H61NO3 — CID 54534222

IUPAC2-acetamidododecyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(CCCCCCCCCC)NC(C)=O
InChIInChI=1S/C32H61NO3/c1-4-6-8-10-12-14-15-16-17-18-19-20-22-24-26-28-32(35)36-29-31(33-30(3)34)27-25-23-21-13-11-9-7-5-2/h16-17,31H,4-15,18-29H2,1-3H3,(H,33,34)
InChIKeyYYQPLDQWLSJWBK-UHFFFAOYSA-N
MW507.84 g/mol
LogP9.60
Rot. Bonds27

About 2-acetamidododecyl octadec-9-enoate

2-acetamidododecyl octadec-9-enoate (PubChem CID 54534222) has the molecular formula C32H61NO3 and a molecular weight of 507.84 g/mol. Its IUPAC name is 2-acetamidododecyl octadec-9-enoate.

Molecular Properties

Compound Name2-acetamidododecyl octadec-9-enoate
PubChem CID54534222
Molecular FormulaC32H61NO3
Molecular Weight507.84 g/mol
Exact Mass507.47
IUPAC Name2-acetamidododecyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(CCCCCCCCCC)NC(C)=O
InChIInChI=1S/C32H61NO3/c1-4-6-8-10-12-14-15-16-17-18-19-20-22-24-26-28-32(35)36-29-31(33-30(3)34)27-25-23-21-13-11-9-7-5-2/h16-17,31H,4-15,18-29H2,1-3H3,(H,33,34)
InChIKeyYYQPLDQWLSJWBK-UHFFFAOYSA-N
XLogP9.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.84
LogP ≤ 59.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
CID 76959706
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
bis(2-propylheptyl) (E)-octadec-9-enedioate
CID 138606759
2-methylhexyl (Z)-octadec-9-enoate
CID 141301158
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893
[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate
CID 131801742
[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (E)-octadec-9-enoate
CID 124524475
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (Z)-icos-11-enoate
CID 131801762
[(2S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-docos-13-enoate
CID 131801890
(3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate
CID 5363257
[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
CID 24802520

Frequently Asked Questions

What is the IUPAC name of 2-acetamidododecyl octadec-9-enoate?
The IUPAC name of 2-acetamidododecyl octadec-9-enoate (CID 54534222) is 2-acetamidododecyl octadec-9-enoate.
What is the SMILES notation for 2-acetamidododecyl octadec-9-enoate?
The canonical SMILES for 2-acetamidododecyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCC(CCCCCCCCCC)NC(C)=O.
What is the InChIKey of 2-acetamidododecyl octadec-9-enoate?
The InChIKey is YYQPLDQWLSJWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61NO3/c1-4-6-8-10-12-14-15-16-17-18-19-20-22-24-26-28-32(35)36-29-31(33-30(3)34)27-25-23-21-13-11-9-7-5-2/h16-17,31H,4-15,18-29H2,1-3H3,(H,33,34).
What are the key properties of 2-acetamidododecyl octadec-9-enoate?
2-acetamidododecyl octadec-9-enoate has a molecular weight of 507.84 g/mol, XLogP of 9.60, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidododecyl octadec-9-enoate is sourced from PubChem (CID 54534222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).