[butyl(pentan-3-yl)amino] prop-2-enoate

C12H23NO2 — CID 21315273

IUPAC[butyl(pentan-3-yl)amino] prop-2-enoate
SMILESC=CC(=O)ON(CCCC)C(CC)CC
InChIInChI=1S/C12H23NO2/c1-5-9-10-13(11(6-2)7-3)15-12(14)8-4/h8,11H,4-7,9-10H2,1-3H3
InChIKeyZFQOLAALDJCOGD-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.92
Rot. Bonds8

About [butyl(pentan-3-yl)amino] prop-2-enoate

[butyl(pentan-3-yl)amino] prop-2-enoate (PubChem CID 21315273) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is [butyl(pentan-3-yl)amino] prop-2-enoate.

Molecular Properties

Compound Name[butyl(pentan-3-yl)amino] prop-2-enoate
PubChem CID21315273
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name[butyl(pentan-3-yl)amino] prop-2-enoate
SMILESC=CC(=O)ON(CCCC)C(CC)CC
InChIInChI=1S/C12H23NO2/c1-5-9-10-13(11(6-2)7-3)15-12(14)8-4/h8,11H,4-7,9-10H2,1-3H3
InChIKeyZFQOLAALDJCOGD-UHFFFAOYSA-N
XLogP2.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[ethyl(pentan-3-yl)amino] prop-2-enoate
CID 87581943
[ethyl(pentan-3-yl)amino] 2-methylprop-2-enoate;[ethyl(pentan-3-yl)amino] prop-2-enoate;dihydrochloride
CID 173494569
[butyl-(2-ethyl-3-oxobutanoyl)amino] prop-2-enoate
CID 174524983
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
dodecan-3-yl prop-2-enoate
CID 543279
3-(dibutylamino)hexadecyl prop-2-enoate
CID 141288057
octan-3-yl prop-2-enoate;prop-2-enoic acid
CID 87087074
ethanol;octan-3-yl prop-2-enoate
CID 158914224
5-prop-2-enoyloxynonan-3-yl prop-2-enoate
CID 102116715
heptadecan-8-yl prop-2-enoate
CID 121420657
4-prop-2-enoyloxyoctan-4-yl prop-2-enoate
CID 141007070
octadecan-6-yl prop-2-enoate
CID 91523695

Frequently Asked Questions

What is the IUPAC name of [butyl(pentan-3-yl)amino] prop-2-enoate?
The IUPAC name of [butyl(pentan-3-yl)amino] prop-2-enoate (CID 21315273) is [butyl(pentan-3-yl)amino] prop-2-enoate.
What is the SMILES notation for [butyl(pentan-3-yl)amino] prop-2-enoate?
The canonical SMILES for [butyl(pentan-3-yl)amino] prop-2-enoate is C=CC(=O)ON(CCCC)C(CC)CC.
What is the InChIKey of [butyl(pentan-3-yl)amino] prop-2-enoate?
The InChIKey is ZFQOLAALDJCOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-5-9-10-13(11(6-2)7-3)15-12(14)8-4/h8,11H,4-7,9-10H2,1-3H3.
What are the key properties of [butyl(pentan-3-yl)amino] prop-2-enoate?
[butyl(pentan-3-yl)amino] prop-2-enoate has a molecular weight of 213.32 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl(pentan-3-yl)amino] prop-2-enoate is sourced from PubChem (CID 21315273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).