5-methyl-3-[(3-methylbut-2-enoylamino)methyl]hexanoic acid

C13H23NO3 — CID 65492878

IUPAC5-methyl-3-[(3-methylbut-2-enoylamino)methyl]hexanoic acid
SMILESCC(C)=CC(=O)NCC(CC(=O)O)CC(C)C
InChIInChI=1S/C13H23NO3/c1-9(2)5-11(7-13(16)17)8-14-12(15)6-10(3)4/h6,9,11H,5,7-8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyZZMSBSMGGZOMMP-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.21
Rot. Bonds7

About 5-methyl-3-[(3-methylbut-2-enoylamino)methyl]hexanoic acid

5-methyl-3-[(3-methylbut-2-enoylamino)methyl]hexanoic acid (PubChem CID 65492878) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 5-methyl-3-[(3-methylbut-2-enoylamino)methyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[(3-methylbut-2-enoylamino)methyl]hexanoic acid
PubChem CID65492878
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name5-methyl-3-[(3-methylbut-2-enoylamino)methyl]hexanoic acid
SMILESCC(C)=CC(=O)NCC(CC(=O)O)CC(C)C
InChIInChI=1S/C13H23NO3/c1-9(2)5-11(7-13(16)17)8-14-12(15)6-10(3)4/h6,9,11H,5,7-8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyZZMSBSMGGZOMMP-UHFFFAOYSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.21
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-methyl-3-[(3-methylbut-2-enoylamino)methyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[(3-methylbut-2-enoylamino)methyl]hexanoic acid (CID 65492878) is 5-methyl-3-[(3-methylbut-2-enoylamino)methyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[(3-methylbut-2-enoylamino)methyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[(3-methylbut-2-enoylamino)methyl]hexanoic acid is CC(C)=CC(=O)NCC(CC(=O)O)CC(C)C.
What is the InChIKey of 5-methyl-3-[(3-methylbut-2-enoylamino)methyl]hexanoic acid?
The InChIKey is ZZMSBSMGGZOMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9(2)5-11(7-13(16)17)8-14-12(15)6-10(3)4/h6,9,11H,5,7-8H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 5-methyl-3-[(3-methylbut-2-enoylamino)methyl]hexanoic acid?
5-methyl-3-[(3-methylbut-2-enoylamino)methyl]hexanoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(3-methylbut-2-enoylamino)methyl]hexanoic acid is sourced from PubChem (CID 65492878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).