3-(1-hydroxyprop-2-enylamino)propyl 3-methylbutanoate

C11H21NO3 — CID 134504883

IUPAC3-(1-hydroxyprop-2-enylamino)propyl 3-methylbutanoate
SMILESC=CC(O)NCCCOC(=O)CC(C)C
InChIInChI=1S/C11H21NO3/c1-4-10(13)12-6-5-7-15-11(14)8-9(2)3/h4,9-10,12-13H,1,5-8H2,2-3H3
InChIKeyUNHFRWTXBAKTRM-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.06
Rot. Bonds8

About 3-(1-hydroxyprop-2-enylamino)propyl 3-methylbutanoate

3-(1-hydroxyprop-2-enylamino)propyl 3-methylbutanoate (PubChem CID 134504883) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 3-(1-hydroxyprop-2-enylamino)propyl 3-methylbutanoate.

Molecular Properties

Compound Name3-(1-hydroxyprop-2-enylamino)propyl 3-methylbutanoate
PubChem CID134504883
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name3-(1-hydroxyprop-2-enylamino)propyl 3-methylbutanoate
SMILESC=CC(O)NCCCOC(=O)CC(C)C
InChIInChI=1S/C11H21NO3/c1-4-10(13)12-6-5-7-15-11(14)8-9(2)3/h4,9-10,12-13H,1,5-8H2,2-3H3
InChIKeyUNHFRWTXBAKTRM-UHFFFAOYSA-N
XLogP1.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(1-hydroxyprop-2-enylamino)pentyl 2,2-dimethylpropanoate
CID 134504834
1-(hexadecylamino)prop-2-en-1-ol
CID 143379155
nonyl 3-methylbutanoate
CID 5463914
3-(dimethylamino)propyl 3-methylbutanoate
CID 58070061
3-(butan-2-ylamino)propyl prop-2-enoate
CID 54483162
[(Z)-oct-4-enyl] 3-methylbutanoate
CID 5352818
1-(2-methylpropylamino)prop-2-en-1-ol
CID 144909624
[ethenyl(dimethyl)silyl]methyl 3-methylbutanoate
CID 165029131
4-methylpentyl 4-(propan-2-ylamino)butanoate
CID 61304079
3-[(3E)-penta-1,3-dien-3-yl]oxy-N-propan-2-ylpropan-1-amine
CID 144694237
3-(prop-2-enoylamino)propyl 2-methylpropanoate
CID 147188833
pent-4-enyl 3-chlorobutanoate
CID 527693

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyprop-2-enylamino)propyl 3-methylbutanoate?
The IUPAC name of 3-(1-hydroxyprop-2-enylamino)propyl 3-methylbutanoate (CID 134504883) is 3-(1-hydroxyprop-2-enylamino)propyl 3-methylbutanoate.
What is the SMILES notation for 3-(1-hydroxyprop-2-enylamino)propyl 3-methylbutanoate?
The canonical SMILES for 3-(1-hydroxyprop-2-enylamino)propyl 3-methylbutanoate is C=CC(O)NCCCOC(=O)CC(C)C.
What is the InChIKey of 3-(1-hydroxyprop-2-enylamino)propyl 3-methylbutanoate?
The InChIKey is UNHFRWTXBAKTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-4-10(13)12-6-5-7-15-11(14)8-9(2)3/h4,9-10,12-13H,1,5-8H2,2-3H3.
What are the key properties of 3-(1-hydroxyprop-2-enylamino)propyl 3-methylbutanoate?
3-(1-hydroxyprop-2-enylamino)propyl 3-methylbutanoate has a molecular weight of 215.29 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyprop-2-enylamino)propyl 3-methylbutanoate is sourced from PubChem (CID 134504883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).