4-carbamoyloctadecan-4-yl prop-2-enoate

C22H41NO3 — CID 87315191

IUPAC4-carbamoyloctadecan-4-yl prop-2-enoate
SMILESC=CC(=O)OC(CCC)(CCCCCCCCCCCCCC)C(N)=O
InChIInChI=1S/C22H41NO3/c1-4-7-8-9-10-11-12-13-14-15-16-17-19-22(18-5-2,21(23)25)26-20(24)6-3/h6H,3-5,7-19H2,1-2H3,(H2,23,25)
InChIKeyJQPQJFUFXGISCI-UHFFFAOYSA-N
MW367.57 g/mol
LogP5.83
Rot. Bonds18

About 4-carbamoyloctadecan-4-yl prop-2-enoate

4-carbamoyloctadecan-4-yl prop-2-enoate (PubChem CID 87315191) has the molecular formula C22H41NO3 and a molecular weight of 367.57 g/mol. Its IUPAC name is 4-carbamoyloctadecan-4-yl prop-2-enoate.

Molecular Properties

Compound Name4-carbamoyloctadecan-4-yl prop-2-enoate
PubChem CID87315191
Molecular FormulaC22H41NO3
Molecular Weight367.57 g/mol
Exact Mass367.31
IUPAC Name4-carbamoyloctadecan-4-yl prop-2-enoate
SMILESC=CC(=O)OC(CCC)(CCCCCCCCCCCCCC)C(N)=O
InChIInChI=1S/C22H41NO3/c1-4-7-8-9-10-11-12-13-14-15-16-17-19-22(18-5-2,21(23)25)26-20(24)6-3/h6H,3-5,7-19H2,1-2H3,(H2,23,25)
InChIKeyJQPQJFUFXGISCI-UHFFFAOYSA-N
XLogP5.83
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.57
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-carbamoylpentadecan-3-yl prop-2-enoate
CID 141278138
[(Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoyl] (Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoate
CID 150391863
(9Z,12Z)-2-prop-2-enoyloxy-2-propyloctadeca-9,12-dienoic acid
CID 151809666
7-pentyltridecan-7-yl prop-2-enoate
CID 166072578
(3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate
CID 164546468
sodium 2-methanidylhexadecan-2-yl prop-2-enoate
CID 175848544
4-prop-2-enoyloxyoctan-4-yl prop-2-enoate
CID 141007070
4-octyl-4-(9-prop-2-enoyloctadecan-9-yloxy)tridec-1-en-3-one
CID 140975482
(1-dodecoxy-1-prop-2-enoyloxytridecyl) prop-2-enoate;hydrate
CID 158117843
3-[tri(prop-2-enoyloxy)methyl]octan-3-yl prop-2-enoate
CID 141378337
tert-butyl prop-2-enoate;octadecyl prop-2-enoate
CID 175813699
4-ethyloctan-4-yl prop-2-enoate
CID 164546411

Frequently Asked Questions

What is the IUPAC name of 4-carbamoyloctadecan-4-yl prop-2-enoate?
The IUPAC name of 4-carbamoyloctadecan-4-yl prop-2-enoate (CID 87315191) is 4-carbamoyloctadecan-4-yl prop-2-enoate.
What is the SMILES notation for 4-carbamoyloctadecan-4-yl prop-2-enoate?
The canonical SMILES for 4-carbamoyloctadecan-4-yl prop-2-enoate is C=CC(=O)OC(CCC)(CCCCCCCCCCCCCC)C(N)=O.
What is the InChIKey of 4-carbamoyloctadecan-4-yl prop-2-enoate?
The InChIKey is JQPQJFUFXGISCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO3/c1-4-7-8-9-10-11-12-13-14-15-16-17-19-22(18-5-2,21(23)25)26-20(24)6-3/h6H,3-5,7-19H2,1-2H3,(H2,23,25).
What are the key properties of 4-carbamoyloctadecan-4-yl prop-2-enoate?
4-carbamoyloctadecan-4-yl prop-2-enoate has a molecular weight of 367.57 g/mol, XLogP of 5.83, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamoyloctadecan-4-yl prop-2-enoate is sourced from PubChem (CID 87315191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).