6-(prop-2-enoylamino)hexyl 2-methylpropanoate

C13H23NO3 — CID 59532953

IUPAC6-(prop-2-enoylamino)hexyl 2-methylpropanoate
SMILESC=CC(=O)NCCCCCCOC(=O)C(C)C
InChIInChI=1S/C13H23NO3/c1-4-12(15)14-9-7-5-6-8-10-17-13(16)11(2)3/h4,11H,1,5-10H2,2-3H3,(H,14,15)
InChIKeyKAZSRBZZFVTMDW-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.05
Rot. Bonds9

About 6-(prop-2-enoylamino)hexyl 2-methylpropanoate

6-(prop-2-enoylamino)hexyl 2-methylpropanoate (PubChem CID 59532953) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 6-(prop-2-enoylamino)hexyl 2-methylpropanoate.

Molecular Properties

Compound Name6-(prop-2-enoylamino)hexyl 2-methylpropanoate
PubChem CID59532953
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name6-(prop-2-enoylamino)hexyl 2-methylpropanoate
SMILESC=CC(=O)NCCCCCCOC(=O)C(C)C
InChIInChI=1S/C13H23NO3/c1-4-12(15)14-9-7-5-6-8-10-17-13(16)11(2)3/h4,11H,1,5-10H2,2-3H3,(H,14,15)
InChIKeyKAZSRBZZFVTMDW-UHFFFAOYSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

3-(prop-2-enoylamino)propyl 2-methylpropanoate
CID 147188833
N-(4-propan-2-yloxybutyl)prop-2-enamide
CID 59532945
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
(2S)-4-methyl-2-[12-(prop-2-enoylamino)dodecoxycarbonylamino]pentanoic acid
CID 102293937
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate
CID 59532975
1-O-ethyl 4-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate
CID 145264557
2-(prop-2-enoylamino)ethyl 2-hydroxypropanoate
CID 87097476
oct-7-enyl 2-methylpropanoate
CID 87633860
3-[dimethyl-[3-(prop-2-enoylamino)propyl]phosphaniumyl]propyl-dimethyl-[3-(prop-2-enoylamino)propyl]phosphanium
CID 162769514
hexyl 4-(prop-2-enoylamino)butanoate
CID 170269478
N-heptadecylprop-2-enamide
CID 20727742

Frequently Asked Questions

What is the IUPAC name of 6-(prop-2-enoylamino)hexyl 2-methylpropanoate?
The IUPAC name of 6-(prop-2-enoylamino)hexyl 2-methylpropanoate (CID 59532953) is 6-(prop-2-enoylamino)hexyl 2-methylpropanoate.
What is the SMILES notation for 6-(prop-2-enoylamino)hexyl 2-methylpropanoate?
The canonical SMILES for 6-(prop-2-enoylamino)hexyl 2-methylpropanoate is C=CC(=O)NCCCCCCOC(=O)C(C)C.
What is the InChIKey of 6-(prop-2-enoylamino)hexyl 2-methylpropanoate?
The InChIKey is KAZSRBZZFVTMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-12(15)14-9-7-5-6-8-10-17-13(16)11(2)3/h4,11H,1,5-10H2,2-3H3,(H,14,15).
What are the key properties of 6-(prop-2-enoylamino)hexyl 2-methylpropanoate?
6-(prop-2-enoylamino)hexyl 2-methylpropanoate has a molecular weight of 241.33 g/mol, XLogP of 2.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(prop-2-enoylamino)hexyl 2-methylpropanoate is sourced from PubChem (CID 59532953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).