dodecyl 2-aminobut-2-enoate

C16H31NO2 — CID 154120313

IUPACdodecyl 2-aminobut-2-enoate
SMILESCC=C(N)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C16H31NO2/c1-3-5-6-7-8-9-10-11-12-13-14-19-16(18)15(17)4-2/h4H,3,5-14,17H2,1-2H3
InChIKeyJUUABSVHZDQICL-UHFFFAOYSA-N
MW269.43 g/mol
LogP4.31
Rot. Bonds12

About dodecyl 2-aminobut-2-enoate

dodecyl 2-aminobut-2-enoate (PubChem CID 154120313) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is dodecyl 2-aminobut-2-enoate.

Molecular Properties

Compound Namedodecyl 2-aminobut-2-enoate
PubChem CID154120313
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Namedodecyl 2-aminobut-2-enoate
SMILESCC=C(N)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C16H31NO2/c1-3-5-6-7-8-9-10-11-12-13-14-19-16(18)15(17)4-2/h4H,3,5-14,17H2,1-2H3
InChIKeyJUUABSVHZDQICL-UHFFFAOYSA-N
XLogP4.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 54.31
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

hexyl 2-aminobut-2-enoate
CID 141223654
ditridecyl oxalate
CID 18377796
octadecyl 2-hydroxybut-2-enoate
CID 141498457
decyl (E)-2-ethylbut-2-enoate
CID 164546681
undecyl (E)-2-methylbut-2-enoate
CID 91701896
dipentyl 2-ethylidenepropanedioate
CID 151511130
heptyl 2-ethylidenepentanoate
CID 175046581
octadecyl 2-ethylideneicosanoate
CID 174753193
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
octacosyl carbamate
CID 160925840
1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate
CID 139708320
dioctyl 2,3-dimethylidenebutanedioate
CID 140613144

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-aminobut-2-enoate?
The IUPAC name of dodecyl 2-aminobut-2-enoate (CID 154120313) is dodecyl 2-aminobut-2-enoate.
What is the SMILES notation for dodecyl 2-aminobut-2-enoate?
The canonical SMILES for dodecyl 2-aminobut-2-enoate is CC=C(N)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 2-aminobut-2-enoate?
The InChIKey is JUUABSVHZDQICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-3-5-6-7-8-9-10-11-12-13-14-19-16(18)15(17)4-2/h4H,3,5-14,17H2,1-2H3.
What are the key properties of dodecyl 2-aminobut-2-enoate?
dodecyl 2-aminobut-2-enoate has a molecular weight of 269.43 g/mol, XLogP of 4.31, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-aminobut-2-enoate is sourced from PubChem (CID 154120313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).