dodecyl 3-(3-methylbut-2-enoylamino)propanoate

C20H37NO3 — CID 91697916

IUPACdodecyl 3-(3-methylbut-2-enoylamino)propanoate
SMILESCCCCCCCCCCCCOC(=O)CCNC(=O)C=C(C)C
InChIInChI=1S/C20H37NO3/c1-4-5-6-7-8-9-10-11-12-13-16-24-20(23)14-15-21-19(22)17-18(2)3/h17H,4-16H2,1-3H3,(H,21,22)
InChIKeyVTDIKYPZGKKGBZ-UHFFFAOYSA-N
MW339.52 g/mol
LogP4.92
Rot. Bonds15

About dodecyl 3-(3-methylbut-2-enoylamino)propanoate

dodecyl 3-(3-methylbut-2-enoylamino)propanoate (PubChem CID 91697916) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is dodecyl 3-(3-methylbut-2-enoylamino)propanoate.

Molecular Properties

Compound Namedodecyl 3-(3-methylbut-2-enoylamino)propanoate
PubChem CID91697916
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Namedodecyl 3-(3-methylbut-2-enoylamino)propanoate
SMILESCCCCCCCCCCCCOC(=O)CCNC(=O)C=C(C)C
InChIInChI=1S/C20H37NO3/c1-4-5-6-7-8-9-10-11-12-13-16-24-20(23)14-15-21-19(22)17-18(2)3/h17H,4-16H2,1-3H3,(H,21,22)
InChIKeyVTDIKYPZGKKGBZ-UHFFFAOYSA-N
XLogP4.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 54.92
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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Frequently Asked Questions

What is the IUPAC name of dodecyl 3-(3-methylbut-2-enoylamino)propanoate?
The IUPAC name of dodecyl 3-(3-methylbut-2-enoylamino)propanoate (CID 91697916) is dodecyl 3-(3-methylbut-2-enoylamino)propanoate.
What is the SMILES notation for dodecyl 3-(3-methylbut-2-enoylamino)propanoate?
The canonical SMILES for dodecyl 3-(3-methylbut-2-enoylamino)propanoate is CCCCCCCCCCCCOC(=O)CCNC(=O)C=C(C)C.
What is the InChIKey of dodecyl 3-(3-methylbut-2-enoylamino)propanoate?
The InChIKey is VTDIKYPZGKKGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO3/c1-4-5-6-7-8-9-10-11-12-13-16-24-20(23)14-15-21-19(22)17-18(2)3/h17H,4-16H2,1-3H3,(H,21,22).
What are the key properties of dodecyl 3-(3-methylbut-2-enoylamino)propanoate?
dodecyl 3-(3-methylbut-2-enoylamino)propanoate has a molecular weight of 339.52 g/mol, XLogP of 4.92, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-(3-methylbut-2-enoylamino)propanoate is sourced from PubChem (CID 91697916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).