(E)-4-(4-methylpentylamino)-4-oxobut-2-enoic acid

C10H17NO3 — CID 18740218

IUPAC(E)-4-(4-methylpentylamino)-4-oxobut-2-enoic acid
SMILESCC(C)CCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H17NO3/c1-8(2)4-3-7-11-9(12)5-6-10(13)14/h5-6,8H,3-4,7H2,1-2H3,(H,11,12)(H,13,14)/b6-5+
InChIKeyUNGJPZBRJGLVQX-AATRIKPKSA-N
MW199.25 g/mol
LogP1.18
Rot. Bonds6

About (E)-4-(4-methylpentylamino)-4-oxobut-2-enoic acid

(E)-4-(4-methylpentylamino)-4-oxobut-2-enoic acid (PubChem CID 18740218) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (E)-4-(4-methylpentylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-methylpentylamino)-4-oxobut-2-enoic acid
PubChem CID18740218
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(E)-4-(4-methylpentylamino)-4-oxobut-2-enoic acid
SMILESCC(C)CCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H17NO3/c1-8(2)4-3-7-11-9(12)5-6-10(13)14/h5-6,8H,3-4,7H2,1-2H3,(H,11,12)(H,13,14)/b6-5+
InChIKeyUNGJPZBRJGLVQX-AATRIKPKSA-N
XLogP1.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-methylpentylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(4-methylpentylamino)-4-oxobut-2-enoic acid (CID 18740218) is (E)-4-(4-methylpentylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-methylpentylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(4-methylpentylamino)-4-oxobut-2-enoic acid is CC(C)CCCNC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(4-methylpentylamino)-4-oxobut-2-enoic acid?
The InChIKey is UNGJPZBRJGLVQX-AATRIKPKSA-N. The full InChI is InChI=1S/C10H17NO3/c1-8(2)4-3-7-11-9(12)5-6-10(13)14/h5-6,8H,3-4,7H2,1-2H3,(H,11,12)(H,13,14)/b6-5+.
What are the key properties of (E)-4-(4-methylpentylamino)-4-oxobut-2-enoic acid?
(E)-4-(4-methylpentylamino)-4-oxobut-2-enoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methylpentylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 18740218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).