pentyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate

C15H27NO3 — CID 91698357

IUPACpentyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate
SMILESCCCCCOC(=O)C(NC(=O)C=C(C)C)C(C)C
InChIInChI=1S/C15H27NO3/c1-6-7-8-9-19-15(18)14(12(4)5)16-13(17)10-11(2)3/h10,12,14H,6-9H2,1-5H3,(H,16,17)
InChIKeyWXYZMYGLZXHHNJ-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.83
Rot. Bonds8

About pentyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate

pentyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate (PubChem CID 91698357) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is pentyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate.

Molecular Properties

Compound Namepentyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate
PubChem CID91698357
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Namepentyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate
SMILESCCCCCOC(=O)C(NC(=O)C=C(C)C)C(C)C
InChIInChI=1S/C15H27NO3/c1-6-7-8-9-19-15(18)14(12(4)5)16-13(17)10-11(2)3/h10,12,14H,6-9H2,1-5H3,(H,16,17)
InChIKeyWXYZMYGLZXHHNJ-UHFFFAOYSA-N
XLogP2.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.83
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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Frequently Asked Questions

What is the IUPAC name of pentyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate?
The IUPAC name of pentyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate (CID 91698357) is pentyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate.
What is the SMILES notation for pentyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate?
The canonical SMILES for pentyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate is CCCCCOC(=O)C(NC(=O)C=C(C)C)C(C)C.
What is the InChIKey of pentyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate?
The InChIKey is WXYZMYGLZXHHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-6-7-8-9-19-15(18)14(12(4)5)16-13(17)10-11(2)3/h10,12,14H,6-9H2,1-5H3,(H,16,17).
What are the key properties of pentyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate?
pentyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate has a molecular weight of 269.38 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate is sourced from PubChem (CID 91698357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).