5-(1-hydroxyprop-2-enylamino)pentyl 2,2-dimethylpropanoate

C13H25NO3 — CID 134504834

IUPAC5-(1-hydroxyprop-2-enylamino)pentyl 2,2-dimethylpropanoate
SMILESC=CC(O)NCCCCCOC(=O)C(C)(C)C
InChIInChI=1S/C13H25NO3/c1-5-11(15)14-9-7-6-8-10-17-12(16)13(2,3)4/h5,11,14-15H,1,6-10H2,2-4H3
InChIKeyBTPQLGAELKOOJZ-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.84
Rot. Bonds8

About 5-(1-hydroxyprop-2-enylamino)pentyl 2,2-dimethylpropanoate

5-(1-hydroxyprop-2-enylamino)pentyl 2,2-dimethylpropanoate (PubChem CID 134504834) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 5-(1-hydroxyprop-2-enylamino)pentyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name5-(1-hydroxyprop-2-enylamino)pentyl 2,2-dimethylpropanoate
PubChem CID134504834
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name5-(1-hydroxyprop-2-enylamino)pentyl 2,2-dimethylpropanoate
SMILESC=CC(O)NCCCCCOC(=O)C(C)(C)C
InChIInChI=1S/C13H25NO3/c1-5-11(15)14-9-7-6-8-10-17-12(16)13(2,3)4/h5,11,14-15H,1,6-10H2,2-4H3
InChIKeyBTPQLGAELKOOJZ-UHFFFAOYSA-N
XLogP1.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.84
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

[(5R)-5-hydroxyhept-6-enyl] 2,2-dimethylpropanoate
CID 102031131
3-(1-hydroxyprop-2-enylamino)propyl 3-methylbutanoate
CID 134504883
1-(hexadecylamino)prop-2-en-1-ol
CID 143379155
4-(tert-butylcarbamoylamino)butyl 2,2-dimethylpropanoate
CID 59765877
heptadecyl 2,2-dimethylpropanoate
CID 568514
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
5-methylhexyl 2,2-dimethylpropanoate
CID 88620729
2-(prop-2-enoylamino)ethyl 2,2-dimethylpropanoate
CID 167093318
zinc bis(pentyl 2,2-dimethylpropanoate)
CID 10971564
17-bromoheptadec-5-enyl 2,2-dimethylpropanoate
CID 71425988
2-prop-2-enoxyethyl 2,2-dimethylpropanoate
CID 89277080
[(6S,7R)-7-chloro-6-hydroxy-4-oxododec-11-enyl] 2,2-dimethylpropanoate
CID 178184690

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxyprop-2-enylamino)pentyl 2,2-dimethylpropanoate?
The IUPAC name of 5-(1-hydroxyprop-2-enylamino)pentyl 2,2-dimethylpropanoate (CID 134504834) is 5-(1-hydroxyprop-2-enylamino)pentyl 2,2-dimethylpropanoate.
What is the SMILES notation for 5-(1-hydroxyprop-2-enylamino)pentyl 2,2-dimethylpropanoate?
The canonical SMILES for 5-(1-hydroxyprop-2-enylamino)pentyl 2,2-dimethylpropanoate is C=CC(O)NCCCCCOC(=O)C(C)(C)C.
What is the InChIKey of 5-(1-hydroxyprop-2-enylamino)pentyl 2,2-dimethylpropanoate?
The InChIKey is BTPQLGAELKOOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-11(15)14-9-7-6-8-10-17-12(16)13(2,3)4/h5,11,14-15H,1,6-10H2,2-4H3.
What are the key properties of 5-(1-hydroxyprop-2-enylamino)pentyl 2,2-dimethylpropanoate?
5-(1-hydroxyprop-2-enylamino)pentyl 2,2-dimethylpropanoate has a molecular weight of 243.35 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxyprop-2-enylamino)pentyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134504834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).