dodecyl 3-(prop-2-enoxycarbonylamino)propanoate

C19H35NO4 — CID 91691300

IUPACdodecyl 3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C19H35NO4/c1-3-5-6-7-8-9-10-11-12-13-17-23-18(21)14-15-20-19(22)24-16-4-2/h4H,2-3,5-17H2,1H3,(H,20,22)
InChIKeyLNROTORHUHAEEZ-UHFFFAOYSA-N
MW341.49 g/mol
LogP4.75
Rot. Bonds16

About dodecyl 3-(prop-2-enoxycarbonylamino)propanoate

dodecyl 3-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 91691300) has the molecular formula C19H35NO4 and a molecular weight of 341.49 g/mol. Its IUPAC name is dodecyl 3-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Namedodecyl 3-(prop-2-enoxycarbonylamino)propanoate
PubChem CID91691300
Molecular FormulaC19H35NO4
Molecular Weight341.49 g/mol
Exact Mass341.26
IUPAC Namedodecyl 3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C19H35NO4/c1-3-5-6-7-8-9-10-11-12-13-17-23-18(21)14-15-20-19(22)24-16-4-2/h4H,2-3,5-17H2,1H3,(H,20,22)
InChIKeyLNROTORHUHAEEZ-UHFFFAOYSA-N
XLogP4.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

l-Alanine, N-allyloxycarbonyl-, dodecyl ester
CID 6422696
l-Alanine, N-allyloxycarbonyl-, tridecyl ester
CID 6422697
l-Alanine, N-allyloxycarbonyl-, pentadecyl ester
CID 6422698
l-Alanine, N-allyloxycarbonyl-, hexadecyl ester
CID 6422699
D-Alanine, N-allyloxycarbonyl-, tetradecyl ester
CID 6422716
beta-Alanine, N-allyloxycarbonyl-, hexyl ester
CID 91691234
beta-Alanine, N-allyloxycarbonyl-, nonyl ester
CID 91691235
beta-Alanine, N-allyloxycarbonyl-, heptyl ester
CID 91691251
beta-Alanine, N-allyloxycarbonyl-, undecyl ester
CID 91691269
beta-Alanine, N-allyloxycarbonyl-, octyl ester
CID 91691270
beta-Alanine, N-allyloxycarbonyl-, decyl ester
CID 91691271
beta-Alanine, N-allyloxycarbonyl-, pentadecyl ester
CID 91691274

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-(prop-2-enoxycarbonylamino)propanoate?
The IUPAC name of dodecyl 3-(prop-2-enoxycarbonylamino)propanoate (CID 91691300) is dodecyl 3-(prop-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for dodecyl 3-(prop-2-enoxycarbonylamino)propanoate?
The canonical SMILES for dodecyl 3-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)NCCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 3-(prop-2-enoxycarbonylamino)propanoate?
The InChIKey is LNROTORHUHAEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO4/c1-3-5-6-7-8-9-10-11-12-13-17-23-18(21)14-15-20-19(22)24-16-4-2/h4H,2-3,5-17H2,1H3,(H,20,22).
What are the key properties of dodecyl 3-(prop-2-enoxycarbonylamino)propanoate?
dodecyl 3-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 341.49 g/mol, XLogP of 4.75, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 91691300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).