(E)-3-(dipropylamino)-2-methylbut-2-enoic acid

C11H21NO2 — CID 87503775

IUPAC(E)-3-(dipropylamino)-2-methylbut-2-enoic acid
SMILESCCCN(CCC)/C(C)=C(\C)C(=O)O
InChIInChI=1S/C11H21NO2/c1-5-7-12(8-6-2)10(4)9(3)11(13)14/h5-8H2,1-4H3,(H,13,14)/b10-9+
InChIKeyAGCWRNMOSXTNLE-MDZDMXLPSA-N
MW199.29 g/mol
LogP2.49
Rot. Bonds6

About (E)-3-(dipropylamino)-2-methylbut-2-enoic acid

(E)-3-(dipropylamino)-2-methylbut-2-enoic acid (PubChem CID 87503775) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is (E)-3-(dipropylamino)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(dipropylamino)-2-methylbut-2-enoic acid
PubChem CID87503775
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name(E)-3-(dipropylamino)-2-methylbut-2-enoic acid
SMILESCCCN(CCC)/C(C)=C(\C)C(=O)O
InChIInChI=1S/C11H21NO2/c1-5-7-12(8-6-2)10(4)9(3)11(13)14/h5-8H2,1-4H3,(H,13,14)/b10-9+
InChIKeyAGCWRNMOSXTNLE-MDZDMXLPSA-N
XLogP2.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[acetyl(propyl)amino]acetic acid
CID 23279438
4-(dipentylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993180
(E)-3-(dipentylamino)-2-methylpent-2-enoic acid
CID 23166160
N-ethyl-N-propylacetamide;methane;propane
CID 161155898
4-(diethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991390
N-(2-oxopropyl)-N-propylacetamide
CID 88778030
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
N-(2-bromoethyl)-N-propylacetamide
CID 80660131
lithium N,N-dipropylacetamide
CID 10997201
acetic acid;azane;N,N-dimethylpropan-1-amine
CID 89442730
[1-(dipropylamino)-1-oxopropan-2-yl] acetate
CID 143294718
2-[2-methylprop-2-enoyl(propyl)amino]acetic acid
CID 150716487

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dipropylamino)-2-methylbut-2-enoic acid?
The IUPAC name of (E)-3-(dipropylamino)-2-methylbut-2-enoic acid (CID 87503775) is (E)-3-(dipropylamino)-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-3-(dipropylamino)-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-3-(dipropylamino)-2-methylbut-2-enoic acid is CCCN(CCC)/C(C)=C(\C)C(=O)O.
What is the InChIKey of (E)-3-(dipropylamino)-2-methylbut-2-enoic acid?
The InChIKey is AGCWRNMOSXTNLE-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H21NO2/c1-5-7-12(8-6-2)10(4)9(3)11(13)14/h5-8H2,1-4H3,(H,13,14)/b10-9+.
What are the key properties of (E)-3-(dipropylamino)-2-methylbut-2-enoic acid?
(E)-3-(dipropylamino)-2-methylbut-2-enoic acid has a molecular weight of 199.29 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dipropylamino)-2-methylbut-2-enoic acid is sourced from PubChem (CID 87503775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).