4-ethyl-6-(2-methylpent-2-enoylamino)hexanoic acid

C14H25NO3 — CID 77024546

IUPAC4-ethyl-6-(2-methylpent-2-enoylamino)hexanoic acid
SMILESCCC=C(C)C(=O)NCCC(CC)CCC(=O)O
InChIInChI=1S/C14H25NO3/c1-4-6-11(3)14(18)15-10-9-12(5-2)7-8-13(16)17/h6,12H,4-5,7-10H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyXESDIAJYQSAVDV-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.74
Rot. Bonds9

About 4-ethyl-6-(2-methylpent-2-enoylamino)hexanoic acid

4-ethyl-6-(2-methylpent-2-enoylamino)hexanoic acid (PubChem CID 77024546) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-ethyl-6-(2-methylpent-2-enoylamino)hexanoic acid.

Molecular Properties

Compound Name4-ethyl-6-(2-methylpent-2-enoylamino)hexanoic acid
PubChem CID77024546
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name4-ethyl-6-(2-methylpent-2-enoylamino)hexanoic acid
SMILESCCC=C(C)C(=O)NCCC(CC)CCC(=O)O
InChIInChI=1S/C14H25NO3/c1-4-6-11(3)14(18)15-10-9-12(5-2)7-8-13(16)17/h6,12H,4-5,7-10H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyXESDIAJYQSAVDV-UHFFFAOYSA-N
XLogP2.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.74
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-ethyl-6-(2-methylpent-2-enoylamino)hexanoic acid?
The IUPAC name of 4-ethyl-6-(2-methylpent-2-enoylamino)hexanoic acid (CID 77024546) is 4-ethyl-6-(2-methylpent-2-enoylamino)hexanoic acid.
What is the SMILES notation for 4-ethyl-6-(2-methylpent-2-enoylamino)hexanoic acid?
The canonical SMILES for 4-ethyl-6-(2-methylpent-2-enoylamino)hexanoic acid is CCC=C(C)C(=O)NCCC(CC)CCC(=O)O.
What is the InChIKey of 4-ethyl-6-(2-methylpent-2-enoylamino)hexanoic acid?
The InChIKey is XESDIAJYQSAVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-4-6-11(3)14(18)15-10-9-12(5-2)7-8-13(16)17/h6,12H,4-5,7-10H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 4-ethyl-6-(2-methylpent-2-enoylamino)hexanoic acid?
4-ethyl-6-(2-methylpent-2-enoylamino)hexanoic acid has a molecular weight of 255.36 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-(2-methylpent-2-enoylamino)hexanoic acid is sourced from PubChem (CID 77024546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).