butyl 4-(dihexylamino)-4-oxobutanoate

C20H39NO3 — CID 91702088

IUPACbutyl 4-(dihexylamino)-4-oxobutanoate
SMILESCCCCCCN(CCCCCC)C(=O)CCC(=O)OCCCC
InChIInChI=1S/C20H39NO3/c1-4-7-10-12-16-21(17-13-11-8-5-2)19(22)14-15-20(23)24-18-9-6-3/h4-18H2,1-3H3
InChIKeyMUZATQMBSBNKNJ-UHFFFAOYSA-N
MW341.54 g/mol
LogP5.10
Rot. Bonds16

About butyl 4-(dihexylamino)-4-oxobutanoate

butyl 4-(dihexylamino)-4-oxobutanoate (PubChem CID 91702088) has the molecular formula C20H39NO3 and a molecular weight of 341.54 g/mol. Its IUPAC name is butyl 4-(dihexylamino)-4-oxobutanoate.

Molecular Properties

Compound Namebutyl 4-(dihexylamino)-4-oxobutanoate
PubChem CID91702088
Molecular FormulaC20H39NO3
Molecular Weight341.54 g/mol
Exact Mass341.29
IUPAC Namebutyl 4-(dihexylamino)-4-oxobutanoate
SMILESCCCCCCN(CCCCCC)C(=O)CCC(=O)OCCCC
InChIInChI=1S/C20H39NO3/c1-4-7-10-12-16-21(17-13-11-8-5-2)19(22)14-15-20(23)24-18-9-6-3/h4-18H2,1-3H3
InChIKeyMUZATQMBSBNKNJ-UHFFFAOYSA-N
XLogP5.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.10
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-(dihexylamino)-4-oxobutanoate?
The IUPAC name of butyl 4-(dihexylamino)-4-oxobutanoate (CID 91702088) is butyl 4-(dihexylamino)-4-oxobutanoate.
What is the SMILES notation for butyl 4-(dihexylamino)-4-oxobutanoate?
The canonical SMILES for butyl 4-(dihexylamino)-4-oxobutanoate is CCCCCCN(CCCCCC)C(=O)CCC(=O)OCCCC.
What is the InChIKey of butyl 4-(dihexylamino)-4-oxobutanoate?
The InChIKey is MUZATQMBSBNKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO3/c1-4-7-10-12-16-21(17-13-11-8-5-2)19(22)14-15-20(23)24-18-9-6-3/h4-18H2,1-3H3.
What are the key properties of butyl 4-(dihexylamino)-4-oxobutanoate?
butyl 4-(dihexylamino)-4-oxobutanoate has a molecular weight of 341.54 g/mol, XLogP of 5.10, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(dihexylamino)-4-oxobutanoate is sourced from PubChem (CID 91702088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).