4-[bis(3-methylbutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C16H29NO3 — CID 76993174

IUPAC4-[bis(3-methylbutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(CCC(C)C)CCC(C)C
InChIInChI=1S/C16H29NO3/c1-11(2)7-9-17(10-8-12(3)4)15(18)13(5)14(6)16(19)20/h11-12H,7-10H2,1-6H3,(H,19,20)
InChIKeyMCDGHKKFZCSHPF-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.33
Rot. Bonds8

About 4-[bis(3-methylbutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[bis(3-methylbutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76993174) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 4-[bis(3-methylbutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[bis(3-methylbutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76993174
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name4-[bis(3-methylbutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(CCC(C)C)CCC(C)C
InChIInChI=1S/C16H29NO3/c1-11(2)7-9-17(10-8-12(3)4)15(18)13(5)14(6)16(19)20/h11-12H,7-10H2,1-6H3,(H,19,20)
InChIKeyMCDGHKKFZCSHPF-UHFFFAOYSA-N
XLogP3.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.33
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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Frequently Asked Questions

What is the IUPAC name of 4-[bis(3-methylbutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[bis(3-methylbutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76993174) is 4-[bis(3-methylbutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[bis(3-methylbutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[bis(3-methylbutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N(CCC(C)C)CCC(C)C.
What is the InChIKey of 4-[bis(3-methylbutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is MCDGHKKFZCSHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-11(2)7-9-17(10-8-12(3)4)15(18)13(5)14(6)16(19)20/h11-12H,7-10H2,1-6H3,(H,19,20).
What are the key properties of 4-[bis(3-methylbutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[bis(3-methylbutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 283.41 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(3-methylbutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76993174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).