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

C14H25NO3 — CID 54874958

IUPAC(E)-4-[bis(3-methylbutyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C)CCN(CCC(C)C)C(=O)/C=C/C(=O)O
InChIInChI=1S/C14H25NO3/c1-11(2)7-9-15(10-8-12(3)4)13(16)5-6-14(17)18/h5-6,11-12H,7-10H2,1-4H3,(H,17,18)/b6-5+
InChIKeyPKYGQQMGCABNIB-AATRIKPKSA-N
MW255.36 g/mol
LogP2.55
Rot. Bonds8

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

(E)-4-[bis(3-methylbutyl)amino]-4-oxobut-2-enoic acid (PubChem CID 54874958) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is (E)-4-[bis(3-methylbutyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[bis(3-methylbutyl)amino]-4-oxobut-2-enoic acid
PubChem CID54874958
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name(E)-4-[bis(3-methylbutyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C)CCN(CCC(C)C)C(=O)/C=C/C(=O)O
InChIInChI=1S/C14H25NO3/c1-11(2)7-9-15(10-8-12(3)4)13(16)5-6-14(17)18/h5-6,11-12H,7-10H2,1-4H3,(H,17,18)/b6-5+
InChIKeyPKYGQQMGCABNIB-AATRIKPKSA-N
XLogP2.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.55
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 (E)-4-[bis(3-methylbutyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[bis(3-methylbutyl)amino]-4-oxobut-2-enoic acid (CID 54874958) is (E)-4-[bis(3-methylbutyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[bis(3-methylbutyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[bis(3-methylbutyl)amino]-4-oxobut-2-enoic acid is CC(C)CCN(CCC(C)C)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[bis(3-methylbutyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is PKYGQQMGCABNIB-AATRIKPKSA-N. The full InChI is InChI=1S/C14H25NO3/c1-11(2)7-9-15(10-8-12(3)4)13(16)5-6-14(17)18/h5-6,11-12H,7-10H2,1-4H3,(H,17,18)/b6-5+.
What are the key properties of (E)-4-[bis(3-methylbutyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[bis(3-methylbutyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 255.36 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[bis(3-methylbutyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54874958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).