butyl 4-(diheptylamino)-4-oxobutanoate

C22H43NO3 — CID 91702988

IUPACbutyl 4-(diheptylamino)-4-oxobutanoate
SMILESCCCCCCCN(CCCCCCC)C(=O)CCC(=O)OCCCC
InChIInChI=1S/C22H43NO3/c1-4-7-10-12-14-18-23(19-15-13-11-8-5-2)21(24)16-17-22(25)26-20-9-6-3/h4-20H2,1-3H3
InChIKeyGKOOZIQJDUVKMY-UHFFFAOYSA-N
MW369.59 g/mol
LogP5.88
Rot. Bonds18

About butyl 4-(diheptylamino)-4-oxobutanoate

butyl 4-(diheptylamino)-4-oxobutanoate (PubChem CID 91702988) has the molecular formula C22H43NO3 and a molecular weight of 369.59 g/mol. Its IUPAC name is butyl 4-(diheptylamino)-4-oxobutanoate.

Molecular Properties

Compound Namebutyl 4-(diheptylamino)-4-oxobutanoate
PubChem CID91702988
Molecular FormulaC22H43NO3
Molecular Weight369.59 g/mol
Exact Mass369.32
IUPAC Namebutyl 4-(diheptylamino)-4-oxobutanoate
SMILESCCCCCCCN(CCCCCCC)C(=O)CCC(=O)OCCCC
InChIInChI=1S/C22H43NO3/c1-4-7-10-12-14-18-23(19-15-13-11-8-5-2)21(24)16-17-22(25)26-20-9-6-3/h4-20H2,1-3H3
InChIKeyGKOOZIQJDUVKMY-UHFFFAOYSA-N
XLogP5.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.59
LogP ≤ 55.88
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 butyl 4-(diheptylamino)-4-oxobutanoate?
The IUPAC name of butyl 4-(diheptylamino)-4-oxobutanoate (CID 91702988) is butyl 4-(diheptylamino)-4-oxobutanoate.
What is the SMILES notation for butyl 4-(diheptylamino)-4-oxobutanoate?
The canonical SMILES for butyl 4-(diheptylamino)-4-oxobutanoate is CCCCCCCN(CCCCCCC)C(=O)CCC(=O)OCCCC.
What is the InChIKey of butyl 4-(diheptylamino)-4-oxobutanoate?
The InChIKey is GKOOZIQJDUVKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO3/c1-4-7-10-12-14-18-23(19-15-13-11-8-5-2)21(24)16-17-22(25)26-20-9-6-3/h4-20H2,1-3H3.
What are the key properties of butyl 4-(diheptylamino)-4-oxobutanoate?
butyl 4-(diheptylamino)-4-oxobutanoate has a molecular weight of 369.59 g/mol, XLogP of 5.88, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(diheptylamino)-4-oxobutanoate is sourced from PubChem (CID 91702988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).