propyl 4-(diheptylamino)-4-oxobutanoate

C21H41NO3 — CID 91702552

IUPACpropyl 4-(diheptylamino)-4-oxobutanoate
SMILESCCCCCCCN(CCCCCCC)C(=O)CCC(=O)OCCC
InChIInChI=1S/C21H41NO3/c1-4-7-9-11-13-17-22(18-14-12-10-8-5-2)20(23)15-16-21(24)25-19-6-3/h4-19H2,1-3H3
InChIKeyUBNDUPFNVCRZNA-UHFFFAOYSA-N
MW355.56 g/mol
LogP5.49
Rot. Bonds17

About propyl 4-(diheptylamino)-4-oxobutanoate

propyl 4-(diheptylamino)-4-oxobutanoate (PubChem CID 91702552) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is propyl 4-(diheptylamino)-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-(diheptylamino)-4-oxobutanoate
PubChem CID91702552
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC Namepropyl 4-(diheptylamino)-4-oxobutanoate
SMILESCCCCCCCN(CCCCCCC)C(=O)CCC(=O)OCCC
InChIInChI=1S/C21H41NO3/c1-4-7-9-11-13-17-22(18-14-12-10-8-5-2)20(23)15-16-21(24)25-19-6-3/h4-19H2,1-3H3
InChIKeyUBNDUPFNVCRZNA-UHFFFAOYSA-N
XLogP5.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.56
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 4-(diheptylamino)-4-oxobutanoate?
The IUPAC name of propyl 4-(diheptylamino)-4-oxobutanoate (CID 91702552) is propyl 4-(diheptylamino)-4-oxobutanoate.
What is the SMILES notation for propyl 4-(diheptylamino)-4-oxobutanoate?
The canonical SMILES for propyl 4-(diheptylamino)-4-oxobutanoate is CCCCCCCN(CCCCCCC)C(=O)CCC(=O)OCCC.
What is the InChIKey of propyl 4-(diheptylamino)-4-oxobutanoate?
The InChIKey is UBNDUPFNVCRZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO3/c1-4-7-9-11-13-17-22(18-14-12-10-8-5-2)20(23)15-16-21(24)25-19-6-3/h4-19H2,1-3H3.
What are the key properties of propyl 4-(diheptylamino)-4-oxobutanoate?
propyl 4-(diheptylamino)-4-oxobutanoate has a molecular weight of 355.56 g/mol, XLogP of 5.49, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(diheptylamino)-4-oxobutanoate is sourced from PubChem (CID 91702552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).