5-(prop-2-enoylamino)hexanoic acid

C9H15NO3 — CID 82854322

IUPAC5-(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C9H15NO3/c1-3-8(11)10-7(2)5-4-6-9(12)13/h3,7H,1,4-6H2,2H3,(H,10,11)(H,12,13)
InChIKeyWDKLZMLLRPPOTL-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.93
Rot. Bonds6

About 5-(prop-2-enoylamino)hexanoic acid

5-(prop-2-enoylamino)hexanoic acid (PubChem CID 82854322) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 5-(prop-2-enoylamino)hexanoic acid.

Molecular Properties

Compound Name5-(prop-2-enoylamino)hexanoic acid
PubChem CID82854322
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name5-(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C9H15NO3/c1-3-8(11)10-7(2)5-4-6-9(12)13/h3,7H,1,4-6H2,2H3,(H,10,11)(H,12,13)
InChIKeyWDKLZMLLRPPOTL-UHFFFAOYSA-N
XLogP0.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.93
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 5-(prop-2-enoylamino)hexanoic acid?
The IUPAC name of 5-(prop-2-enoylamino)hexanoic acid (CID 82854322) is 5-(prop-2-enoylamino)hexanoic acid.
What is the SMILES notation for 5-(prop-2-enoylamino)hexanoic acid?
The canonical SMILES for 5-(prop-2-enoylamino)hexanoic acid is C=CC(=O)NC(C)CCCC(=O)O.
What is the InChIKey of 5-(prop-2-enoylamino)hexanoic acid?
The InChIKey is WDKLZMLLRPPOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-8(11)10-7(2)5-4-6-9(12)13/h3,7H,1,4-6H2,2H3,(H,10,11)(H,12,13).
What are the key properties of 5-(prop-2-enoylamino)hexanoic acid?
5-(prop-2-enoylamino)hexanoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(prop-2-enoylamino)hexanoic acid is sourced from PubChem (CID 82854322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).