prop-2-ynyl 4-(octylamino)-4-oxobutanoate

C15H25NO3 — CID 3884832

IUPACprop-2-ynyl 4-(octylamino)-4-oxobutanoate
SMILESC#CCOC(=O)CCC(=O)NCCCCCCCC
InChIInChI=1S/C15H25NO3/c1-3-5-6-7-8-9-12-16-14(17)10-11-15(18)19-13-4-2/h2H,3,5-13H2,1H3,(H,16,17)
InChIKeyLBBKQLFQMURGMQ-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.42
Rot. Bonds11

About prop-2-ynyl 4-(octylamino)-4-oxobutanoate

prop-2-ynyl 4-(octylamino)-4-oxobutanoate (PubChem CID 3884832) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is prop-2-ynyl 4-(octylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameprop-2-ynyl 4-(octylamino)-4-oxobutanoate
PubChem CID3884832
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Nameprop-2-ynyl 4-(octylamino)-4-oxobutanoate
SMILESC#CCOC(=O)CCC(=O)NCCCCCCCC
InChIInChI=1S/C15H25NO3/c1-3-5-6-7-8-9-12-16-14(17)10-11-15(18)19-13-4-2/h2H,3,5-13H2,1H3,(H,16,17)
InChIKeyLBBKQLFQMURGMQ-UHFFFAOYSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-(octylamino)-4-oxobutanoate?
The IUPAC name of prop-2-ynyl 4-(octylamino)-4-oxobutanoate (CID 3884832) is prop-2-ynyl 4-(octylamino)-4-oxobutanoate.
What is the SMILES notation for prop-2-ynyl 4-(octylamino)-4-oxobutanoate?
The canonical SMILES for prop-2-ynyl 4-(octylamino)-4-oxobutanoate is C#CCOC(=O)CCC(=O)NCCCCCCCC.
What is the InChIKey of prop-2-ynyl 4-(octylamino)-4-oxobutanoate?
The InChIKey is LBBKQLFQMURGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-3-5-6-7-8-9-12-16-14(17)10-11-15(18)19-13-4-2/h2H,3,5-13H2,1H3,(H,16,17).
What are the key properties of prop-2-ynyl 4-(octylamino)-4-oxobutanoate?
prop-2-ynyl 4-(octylamino)-4-oxobutanoate has a molecular weight of 267.37 g/mol, XLogP of 2.42, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-(octylamino)-4-oxobutanoate is sourced from PubChem (CID 3884832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).