methyl 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoate

C22H39NO5 — CID 87246214

IUPACmethyl 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoate
SMILESC=CC(=O)OC(CCCCCCCCCCC(=O)OC)CCCCCC(N)=O
InChIInChI=1S/C22H39NO5/c1-3-21(25)28-19(16-12-10-13-17-20(23)24)15-11-8-6-4-5-7-9-14-18-22(26)27-2/h3,19H,1,4-18H2,2H3,(H2,23,24)
InChIKeyTVVUXLNKGFSDPH-UHFFFAOYSA-N
MW397.56 g/mol
LogP4.59
Rot. Bonds19

About methyl 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoate

methyl 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoate (PubChem CID 87246214) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is methyl 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoate.

Molecular Properties

Compound Namemethyl 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoate
PubChem CID87246214
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Namemethyl 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoate
SMILESC=CC(=O)OC(CCCCCCCCCCC(=O)OC)CCCCCC(N)=O
InChIInChI=1S/C22H39NO5/c1-3-21(25)28-19(16-12-10-13-17-20(23)24)15-11-8-6-4-5-7-9-14-18-22(26)27-2/h3,19H,1,4-18H2,2H3,(H2,23,24)
InChIKeyTVVUXLNKGFSDPH-UHFFFAOYSA-N
XLogP4.59
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoate?
The IUPAC name of methyl 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoate (CID 87246214) is methyl 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoate.
What is the SMILES notation for methyl 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoate?
The canonical SMILES for methyl 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoate is C=CC(=O)OC(CCCCCCCCCCC(=O)OC)CCCCCC(N)=O.
What is the InChIKey of methyl 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoate?
The InChIKey is TVVUXLNKGFSDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO5/c1-3-21(25)28-19(16-12-10-13-17-20(23)24)15-11-8-6-4-5-7-9-14-18-22(26)27-2/h3,19H,1,4-18H2,2H3,(H2,23,24).
What are the key properties of methyl 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoate?
methyl 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoate has a molecular weight of 397.56 g/mol, XLogP of 4.59, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoate is sourced from PubChem (CID 87246214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).