(E)-6-(butylamino)-2-methyl-6-oxohex-2-enoic acid

C11H19NO3 — CID 87198210

IUPAC(E)-6-(butylamino)-2-methyl-6-oxohex-2-enoic acid
SMILESCCCCNC(=O)CC/C=C(\C)C(=O)O
InChIInChI=1S/C11H19NO3/c1-3-4-8-12-10(13)7-5-6-9(2)11(14)15/h6H,3-5,7-8H2,1-2H3,(H,12,13)(H,14,15)/b9-6+
InChIKeyPJYIHZDAYWUCOG-RMKNXTFCSA-N
MW213.28 g/mol
LogP1.71
Rot. Bonds7

About (E)-6-(butylamino)-2-methyl-6-oxohex-2-enoic acid

(E)-6-(butylamino)-2-methyl-6-oxohex-2-enoic acid (PubChem CID 87198210) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (E)-6-(butylamino)-2-methyl-6-oxohex-2-enoic acid.

Molecular Properties

Compound Name(E)-6-(butylamino)-2-methyl-6-oxohex-2-enoic acid
PubChem CID87198210
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(E)-6-(butylamino)-2-methyl-6-oxohex-2-enoic acid
SMILESCCCCNC(=O)CC/C=C(\C)C(=O)O
InChIInChI=1S/C11H19NO3/c1-3-4-8-12-10(13)7-5-6-9(2)11(14)15/h6H,3-5,7-8H2,1-2H3,(H,12,13)(H,14,15)/b9-6+
InChIKeyPJYIHZDAYWUCOG-RMKNXTFCSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.71
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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Related Compounds

6-(butylamino)-6-oxohexanoic acid
CID 43529485
N-butyl-12-oxotridecanamide
CID 158110868
acetic acid;N-octylhexacosanamide
CID 175173130
5-acetamido-N-butylpentanamide
CID 123729472
N-butyl-7-oxooctanamide
CID 153419892
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
N-[7-(pentanoylamino)heptyl]pentanamide
CID 4139658
3-[[13-(butylamino)-13-oxotridecanoyl]amino]propanoic acid
CID 170549124
N-butyl-4-chlorobutanamide
CID 4218503
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773

Frequently Asked Questions

What is the IUPAC name of (E)-6-(butylamino)-2-methyl-6-oxohex-2-enoic acid?
The IUPAC name of (E)-6-(butylamino)-2-methyl-6-oxohex-2-enoic acid (CID 87198210) is (E)-6-(butylamino)-2-methyl-6-oxohex-2-enoic acid.
What is the SMILES notation for (E)-6-(butylamino)-2-methyl-6-oxohex-2-enoic acid?
The canonical SMILES for (E)-6-(butylamino)-2-methyl-6-oxohex-2-enoic acid is CCCCNC(=O)CC/C=C(\C)C(=O)O.
What is the InChIKey of (E)-6-(butylamino)-2-methyl-6-oxohex-2-enoic acid?
The InChIKey is PJYIHZDAYWUCOG-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-4-8-12-10(13)7-5-6-9(2)11(14)15/h6H,3-5,7-8H2,1-2H3,(H,12,13)(H,14,15)/b9-6+.
What are the key properties of (E)-6-(butylamino)-2-methyl-6-oxohex-2-enoic acid?
(E)-6-(butylamino)-2-methyl-6-oxohex-2-enoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(butylamino)-2-methyl-6-oxohex-2-enoic acid is sourced from PubChem (CID 87198210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).