4-(2-methylprop-2-enoylamino)butyl 2,2-dimethylbutanoate

C14H25NO3 — CID 58715977

IUPAC4-(2-methylprop-2-enoylamino)butyl 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)NCCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C14H25NO3/c1-6-14(4,5)13(17)18-10-8-7-9-15-12(16)11(2)3/h2,6-10H2,1,3-5H3,(H,15,16)
InChIKeyJFBJVVZVTFMFBA-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.44
Rot. Bonds8

About 4-(2-methylprop-2-enoylamino)butyl 2,2-dimethylbutanoate

4-(2-methylprop-2-enoylamino)butyl 2,2-dimethylbutanoate (PubChem CID 58715977) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoylamino)butyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-(2-methylprop-2-enoylamino)butyl 2,2-dimethylbutanoate
PubChem CID58715977
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name4-(2-methylprop-2-enoylamino)butyl 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)NCCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C14H25NO3/c1-6-14(4,5)13(17)18-10-8-7-9-15-12(16)11(2)3/h2,6-10H2,1,3-5H3,(H,15,16)
InChIKeyJFBJVVZVTFMFBA-UHFFFAOYSA-N
XLogP2.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.44
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

N-(2-butanoyloxyethyl) methacrylamide
CID 135363148
N-(4-butoxybutyl)-2-methylprop-2-enamide
CID 13587553
N-(4-methoxybutyl)-2-methylprop-2-enamide
CID 18769634
2-(2,2-Dimethylbutanoylamino)ethyl 2-methylprop-2-enoate
CID 23517788
Butyl 2-amino-3,3-dimethyl-4-(2-methylprop-2-enoylamino)butanoate
CID 54022449
2,2-dimethyl-N-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethyl]butanamide
CID 57895976
2-(2-Methylprop-2-enoylamino)ethyl 2,2-dimethylbutanoate
CID 58803609
2-(2-Methylprop-2-enoylamino)ethyl 2-methylbutanoate
CID 59502591
4-(Prop-2-enoylamino)butyl 2-methylpropanoate
CID 59532850
1-O-[4-(2-methylprop-2-enoylamino)butyl] 4-O-propan-2-yl butanedioate
CID 59532886
2-methyl-N-(4-propan-2-yloxybutyl)prop-2-enamide
CID 59532888
4-(2-Methylprop-2-enoylamino)butyl 2-methylpropanoate
CID 59532975

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoylamino)butyl 2,2-dimethylbutanoate?
The IUPAC name of 4-(2-methylprop-2-enoylamino)butyl 2,2-dimethylbutanoate (CID 58715977) is 4-(2-methylprop-2-enoylamino)butyl 2,2-dimethylbutanoate.
What is the SMILES notation for 4-(2-methylprop-2-enoylamino)butyl 2,2-dimethylbutanoate?
The canonical SMILES for 4-(2-methylprop-2-enoylamino)butyl 2,2-dimethylbutanoate is C=C(C)C(=O)NCCCCOC(=O)C(C)(C)CC.
What is the InChIKey of 4-(2-methylprop-2-enoylamino)butyl 2,2-dimethylbutanoate?
The InChIKey is JFBJVVZVTFMFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-6-14(4,5)13(17)18-10-8-7-9-15-12(16)11(2)3/h2,6-10H2,1,3-5H3,(H,15,16).
What are the key properties of 4-(2-methylprop-2-enoylamino)butyl 2,2-dimethylbutanoate?
4-(2-methylprop-2-enoylamino)butyl 2,2-dimethylbutanoate has a molecular weight of 255.36 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoylamino)butyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58715977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).