2-[(2-methylprop-2-enoylamino)methyl]hexanoic acid

C11H19NO3 — CID 87770541

IUPAC2-[(2-methylprop-2-enoylamino)methyl]hexanoic acid
SMILESC=C(C)C(=O)NCC(CCCC)C(=O)O
InChIInChI=1S/C11H19NO3/c1-4-5-6-9(11(14)15)7-12-10(13)8(2)3/h9H,2,4-7H2,1,3H3,(H,12,13)(H,14,15)
InChIKeyAPMAUHOTDAFBQH-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.57
Rot. Bonds7

About 2-[(2-methylprop-2-enoylamino)methyl]hexanoic acid

2-[(2-methylprop-2-enoylamino)methyl]hexanoic acid (PubChem CID 87770541) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-[(2-methylprop-2-enoylamino)methyl]hexanoic acid.

Molecular Properties

Compound Name2-[(2-methylprop-2-enoylamino)methyl]hexanoic acid
PubChem CID87770541
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-[(2-methylprop-2-enoylamino)methyl]hexanoic acid
SMILESC=C(C)C(=O)NCC(CCCC)C(=O)O
InChIInChI=1S/C11H19NO3/c1-4-5-6-9(11(14)15)7-12-10(13)8(2)3/h9H,2,4-7H2,1,3H3,(H,12,13)(H,14,15)
InChIKeyAPMAUHOTDAFBQH-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
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 2-[(2-methylprop-2-enoylamino)methyl]hexanoic acid?
The IUPAC name of 2-[(2-methylprop-2-enoylamino)methyl]hexanoic acid (CID 87770541) is 2-[(2-methylprop-2-enoylamino)methyl]hexanoic acid.
What is the SMILES notation for 2-[(2-methylprop-2-enoylamino)methyl]hexanoic acid?
The canonical SMILES for 2-[(2-methylprop-2-enoylamino)methyl]hexanoic acid is C=C(C)C(=O)NCC(CCCC)C(=O)O.
What is the InChIKey of 2-[(2-methylprop-2-enoylamino)methyl]hexanoic acid?
The InChIKey is APMAUHOTDAFBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-5-6-9(11(14)15)7-12-10(13)8(2)3/h9H,2,4-7H2,1,3H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(2-methylprop-2-enoylamino)methyl]hexanoic acid?
2-[(2-methylprop-2-enoylamino)methyl]hexanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylprop-2-enoylamino)methyl]hexanoic acid is sourced from PubChem (CID 87770541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).