2-methyl-6-(prop-2-enoylamino)hexanoic acid

C10H17NO3 — CID 54183114

IUPAC2-methyl-6-(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NCCCCC(C)C(=O)O
InChIInChI=1S/C10H17NO3/c1-3-9(12)11-7-5-4-6-8(2)10(13)14/h3,8H,1,4-7H2,2H3,(H,11,12)(H,13,14)
InChIKeyPDGDRAIPXUGYSY-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.18
Rot. Bonds7

About 2-methyl-6-(prop-2-enoylamino)hexanoic acid

2-methyl-6-(prop-2-enoylamino)hexanoic acid (PubChem CID 54183114) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-methyl-6-(prop-2-enoylamino)hexanoic acid.

Molecular Properties

Compound Name2-methyl-6-(prop-2-enoylamino)hexanoic acid
PubChem CID54183114
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-methyl-6-(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NCCCCC(C)C(=O)O
InChIInChI=1S/C10H17NO3/c1-3-9(12)11-7-5-4-6-8(2)10(13)14/h3,8H,1,4-7H2,2H3,(H,11,12)(H,13,14)
InChIKeyPDGDRAIPXUGYSY-UHFFFAOYSA-N
XLogP1.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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 2-methyl-6-(prop-2-enoylamino)hexanoic acid?
The IUPAC name of 2-methyl-6-(prop-2-enoylamino)hexanoic acid (CID 54183114) is 2-methyl-6-(prop-2-enoylamino)hexanoic acid.
What is the SMILES notation for 2-methyl-6-(prop-2-enoylamino)hexanoic acid?
The canonical SMILES for 2-methyl-6-(prop-2-enoylamino)hexanoic acid is C=CC(=O)NCCCCC(C)C(=O)O.
What is the InChIKey of 2-methyl-6-(prop-2-enoylamino)hexanoic acid?
The InChIKey is PDGDRAIPXUGYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-3-9(12)11-7-5-4-6-8(2)10(13)14/h3,8H,1,4-7H2,2H3,(H,11,12)(H,13,14).
What are the key properties of 2-methyl-6-(prop-2-enoylamino)hexanoic acid?
2-methyl-6-(prop-2-enoylamino)hexanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(prop-2-enoylamino)hexanoic acid is sourced from PubChem (CID 54183114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).