pentyl 4-(dihexylamino)-4-oxobutanoate

C21H41NO3 — CID 91702946

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

About pentyl 4-(dihexylamino)-4-oxobutanoate

pentyl 4-(dihexylamino)-4-oxobutanoate (PubChem CID 91702946) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is pentyl 4-(dihexylamino)-4-oxobutanoate.

Molecular Properties

Compound Namepentyl 4-(dihexylamino)-4-oxobutanoate
PubChem CID91702946
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC Namepentyl 4-(dihexylamino)-4-oxobutanoate
SMILESCCCCCCN(CCCCCC)C(=O)CCC(=O)OCCCCC
InChIInChI=1S/C21H41NO3/c1-4-7-10-12-17-22(18-13-11-8-5-2)20(23)15-16-21(24)25-19-14-9-6-3/h4-19H2,1-3H3
InChIKeyPMXJYTRBSBFVKS-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 pentyl 4-(dihexylamino)-4-oxobutanoate?
The IUPAC name of pentyl 4-(dihexylamino)-4-oxobutanoate (CID 91702946) is pentyl 4-(dihexylamino)-4-oxobutanoate.
What is the SMILES notation for pentyl 4-(dihexylamino)-4-oxobutanoate?
The canonical SMILES for pentyl 4-(dihexylamino)-4-oxobutanoate is CCCCCCN(CCCCCC)C(=O)CCC(=O)OCCCCC.
What is the InChIKey of pentyl 4-(dihexylamino)-4-oxobutanoate?
The InChIKey is PMXJYTRBSBFVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO3/c1-4-7-10-12-17-22(18-13-11-8-5-2)20(23)15-16-21(24)25-19-14-9-6-3/h4-19H2,1-3H3.
What are the key properties of pentyl 4-(dihexylamino)-4-oxobutanoate?
pentyl 4-(dihexylamino)-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 pentyl 4-(dihexylamino)-4-oxobutanoate is sourced from PubChem (CID 91702946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).