butyl 2-[ethyl(penta-1,3,4-trien-2-yl)amino]propanoate

C14H23NO2 — CID 134504838

IUPACbutyl 2-[ethyl(penta-1,3,4-trien-2-yl)amino]propanoate
SMILESC=C=CC(=C)N(CC)C(C)C(=O)OCCCC
InChIInChI=1S/C14H23NO2/c1-6-9-11-17-14(16)13(5)15(8-3)12(4)10-7-2/h10,13H,2,4,6,8-9,11H2,1,3,5H3
InChIKeyFJKDPBCCPYXYAO-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.89
Rot. Bonds8

About butyl 2-[ethyl(penta-1,3,4-trien-2-yl)amino]propanoate

butyl 2-[ethyl(penta-1,3,4-trien-2-yl)amino]propanoate (PubChem CID 134504838) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is butyl 2-[ethyl(penta-1,3,4-trien-2-yl)amino]propanoate.

Molecular Properties

Compound Namebutyl 2-[ethyl(penta-1,3,4-trien-2-yl)amino]propanoate
PubChem CID134504838
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Namebutyl 2-[ethyl(penta-1,3,4-trien-2-yl)amino]propanoate
SMILESC=C=CC(=C)N(CC)C(C)C(=O)OCCCC
InChIInChI=1S/C14H23NO2/c1-6-9-11-17-14(16)13(5)15(8-3)12(4)10-7-2/h10,13H,2,4,6,8-9,11H2,1,3,5H3
InChIKeyFJKDPBCCPYXYAO-UHFFFAOYSA-N
XLogP2.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
butyl (2R)-2-hydroxy-4-methylidenehex-5-enoate
CID 165353919
decyl 2-[butoxycarbonyl(methyl)amino]propanoate
CID 91722884
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
tetradecyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
CID 91717715
butyl 2-hydroxy-3-trimethylsilylpenta-3,4-dienoate
CID 101463709
octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786
octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783
undecyl 2-[decoxycarbonyl(methyl)amino]propanoate
CID 91737902
butyl 2-methylprop-2-enoate;1-(diethylamino)ethyl 2-methylprop-2-enoate;1-hydroxyethyl 2-methylprop-2-enoate
CID 88730169
butyl 3-hydroxy-2-methylpropanoate
CID 14114440

Frequently Asked Questions

What is the IUPAC name of butyl 2-[ethyl(penta-1,3,4-trien-2-yl)amino]propanoate?
The IUPAC name of butyl 2-[ethyl(penta-1,3,4-trien-2-yl)amino]propanoate (CID 134504838) is butyl 2-[ethyl(penta-1,3,4-trien-2-yl)amino]propanoate.
What is the SMILES notation for butyl 2-[ethyl(penta-1,3,4-trien-2-yl)amino]propanoate?
The canonical SMILES for butyl 2-[ethyl(penta-1,3,4-trien-2-yl)amino]propanoate is C=C=CC(=C)N(CC)C(C)C(=O)OCCCC.
What is the InChIKey of butyl 2-[ethyl(penta-1,3,4-trien-2-yl)amino]propanoate?
The InChIKey is FJKDPBCCPYXYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-6-9-11-17-14(16)13(5)15(8-3)12(4)10-7-2/h10,13H,2,4,6,8-9,11H2,1,3,5H3.
What are the key properties of butyl 2-[ethyl(penta-1,3,4-trien-2-yl)amino]propanoate?
butyl 2-[ethyl(penta-1,3,4-trien-2-yl)amino]propanoate has a molecular weight of 237.34 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[ethyl(penta-1,3,4-trien-2-yl)amino]propanoate is sourced from PubChem (CID 134504838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).