4-(3-ethylpentan-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

C13H23NO3 — CID 77055810

IUPAC4-(3-ethylpentan-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCC(CC)(CC)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C13H23NO3/c1-6-13(7-2,8-3)14-11(15)9(4)10(5)12(16)17/h6-8H2,1-5H3,(H,14,15)(H,16,17)
InChIKeyQEFYKEXQMIYUPH-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.49
Rot. Bonds6

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

4-(3-ethylpentan-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 77055810) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-(3-ethylpentan-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(3-ethylpentan-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID77055810
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name4-(3-ethylpentan-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCC(CC)(CC)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C13H23NO3/c1-6-13(7-2,8-3)14-11(15)9(4)10(5)12(16)17/h6-8H2,1-5H3,(H,14,15)(H,16,17)
InChIKeyQEFYKEXQMIYUPH-UHFFFAOYSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylpentan-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(3-ethylpentan-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 77055810) is 4-(3-ethylpentan-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(3-ethylpentan-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(3-ethylpentan-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is CCC(CC)(CC)NC(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-(3-ethylpentan-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is QEFYKEXQMIYUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-6-13(7-2,8-3)14-11(15)9(4)10(5)12(16)17/h6-8H2,1-5H3,(H,14,15)(H,16,17).
What are the key properties of 4-(3-ethylpentan-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(3-ethylpentan-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylpentan-3-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 77055810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).