18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoic acid

C21H37NO5 — CID 87246163

IUPAC18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoic acid
SMILESC=CC(=O)OC(CCCCCCCCCCC(=O)O)CCCCCC(N)=O
InChIInChI=1S/C21H37NO5/c1-2-21(26)27-18(15-11-9-12-16-19(22)23)14-10-7-5-3-4-6-8-13-17-20(24)25/h2,18H,1,3-17H2,(H2,22,23)(H,24,25)
InChIKeyBZWJRGONRGGHOV-UHFFFAOYSA-N
MW383.53 g/mol
LogP4.51
Rot. Bonds19

About 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoic acid

18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoic acid (PubChem CID 87246163) has the molecular formula C21H37NO5 and a molecular weight of 383.53 g/mol. Its IUPAC name is 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoic acid.

Molecular Properties

Compound Name18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoic acid
PubChem CID87246163
Molecular FormulaC21H37NO5
Molecular Weight383.53 g/mol
Exact Mass383.27
IUPAC Name18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoic acid
SMILESC=CC(=O)OC(CCCCCCCCCCC(=O)O)CCCCCC(N)=O
InChIInChI=1S/C21H37NO5/c1-2-21(26)27-18(15-11-9-12-16-19(22)23)14-10-7-5-3-4-6-8-13-17-20(24)25/h2,18H,1,3-17H2,(H2,22,23)(H,24,25)
InChIKeyBZWJRGONRGGHOV-UHFFFAOYSA-N
XLogP4.51
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

heptadecan-8-yl prop-2-enoate
CID 121420657
octadecan-6-yl prop-2-enoate
CID 91523695
10-(3-hydroxy-2-prop-2-enoyloxypropoxy)-10-oxodecanoic acid
CID 87074642
hexanedioic acid;3-prop-2-enoyloxybutyl prop-2-enoate
CID 157302822
tridecan-5-yl prop-2-enoate
CID 141073146
pentadecan-4-yl prop-2-enoate
CID 543287
3-prop-2-enoyloxypentadecanoic acid
CID 57233107
6-prop-2-enoyloxydodecyl prop-2-enoate
CID 151920559
decanedioic acid;prop-2-enoic acid
CID 87433899
12-(3-carboxyprop-2-enoyloxy)octadecanoic acid
CID 54027120
24-amino-24-oxotetracosanoic acid
CID 139682769
34-amino-34-oxotetratriacontanoic acid
CID 139682719

Frequently Asked Questions

What is the IUPAC name of 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoic acid?
The IUPAC name of 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoic acid (CID 87246163) is 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoic acid.
What is the SMILES notation for 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoic acid?
The canonical SMILES for 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoic acid is C=CC(=O)OC(CCCCCCCCCCC(=O)O)CCCCCC(N)=O.
What is the InChIKey of 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoic acid?
The InChIKey is BZWJRGONRGGHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO5/c1-2-21(26)27-18(15-11-9-12-16-19(22)23)14-10-7-5-3-4-6-8-13-17-20(24)25/h2,18H,1,3-17H2,(H2,22,23)(H,24,25).
What are the key properties of 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoic acid?
18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoic acid has a molecular weight of 383.53 g/mol, XLogP of 4.51, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoic acid is sourced from PubChem (CID 87246163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).