4-(diethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

C10H17NO3 — CID 76991390

IUPAC4-(diethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCN(CC)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C10H17NO3/c1-5-11(6-2)9(12)7(3)8(4)10(13)14/h5-6H2,1-4H3,(H,13,14)
InChIKeyMXIWFLWCCDBXQG-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.28
Rot. Bonds4

About 4-(diethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(diethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76991390) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-(diethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(diethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76991390
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name4-(diethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCN(CC)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C10H17NO3/c1-5-11(6-2)9(12)7(3)8(4)10(13)14/h5-6H2,1-4H3,(H,13,14)
InChIKeyMXIWFLWCCDBXQG-UHFFFAOYSA-N
XLogP1.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.28
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

N,N-diethyl-2,3-dimethylbut-2-enamide
CID 566252
4-[2-ethoxyethyl(ethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77017357
4-(dipentylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993180
4-[bis(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991347
4-[bis(2-ethoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 82965179
4-[2-(diethylamino)ethyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992782
4-[bis(3-methylbutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993174
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
3-(diethylamino)-2,5,5-trimethylhex-2-enoic acid
CID 73414354
acetic acid;N,N-diethylacetamide
CID 174447974
2-(diethylamino)-2-sulfanylideneacetic acid
CID 87499901
3-(diethylamino)-2-methylhenicos-2-enoic acid
CID 173010422

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(diethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76991390) is 4-(diethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(diethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(diethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is CCN(CC)C(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-(diethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is MXIWFLWCCDBXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-5-11(6-2)9(12)7(3)8(4)10(13)14/h5-6H2,1-4H3,(H,13,14).
What are the key properties of 4-(diethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(diethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).