2-methylpropyl 4-(dihexylamino)-4-oxobutanoate

C20H39NO3 — CID 91701687

IUPAC2-methylpropyl 4-(dihexylamino)-4-oxobutanoate
SMILESCCCCCCN(CCCCCC)C(=O)CCC(=O)OCC(C)C
InChIInChI=1S/C20H39NO3/c1-5-7-9-11-15-21(16-12-10-8-6-2)19(22)13-14-20(23)24-17-18(3)4/h18H,5-17H2,1-4H3
InChIKeyMVWZNDGPRKOREX-UHFFFAOYSA-N
MW341.54 g/mol
LogP4.95
Rot. Bonds15

About 2-methylpropyl 4-(dihexylamino)-4-oxobutanoate

2-methylpropyl 4-(dihexylamino)-4-oxobutanoate (PubChem CID 91701687) has the molecular formula C20H39NO3 and a molecular weight of 341.54 g/mol. Its IUPAC name is 2-methylpropyl 4-(dihexylamino)-4-oxobutanoate.

Molecular Properties

Compound Name2-methylpropyl 4-(dihexylamino)-4-oxobutanoate
PubChem CID91701687
Molecular FormulaC20H39NO3
Molecular Weight341.54 g/mol
Exact Mass341.29
IUPAC Name2-methylpropyl 4-(dihexylamino)-4-oxobutanoate
SMILESCCCCCCN(CCCCCC)C(=O)CCC(=O)OCC(C)C
InChIInChI=1S/C20H39NO3/c1-5-7-9-11-15-21(16-12-10-8-6-2)19(22)13-14-20(23)24-17-18(3)4/h18H,5-17H2,1-4H3
InChIKeyMVWZNDGPRKOREX-UHFFFAOYSA-N
XLogP4.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 54.95
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 2-methylpropyl 4-(dihexylamino)-4-oxobutanoate?
The IUPAC name of 2-methylpropyl 4-(dihexylamino)-4-oxobutanoate (CID 91701687) is 2-methylpropyl 4-(dihexylamino)-4-oxobutanoate.
What is the SMILES notation for 2-methylpropyl 4-(dihexylamino)-4-oxobutanoate?
The canonical SMILES for 2-methylpropyl 4-(dihexylamino)-4-oxobutanoate is CCCCCCN(CCCCCC)C(=O)CCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 4-(dihexylamino)-4-oxobutanoate?
The InChIKey is MVWZNDGPRKOREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO3/c1-5-7-9-11-15-21(16-12-10-8-6-2)19(22)13-14-20(23)24-17-18(3)4/h18H,5-17H2,1-4H3.
What are the key properties of 2-methylpropyl 4-(dihexylamino)-4-oxobutanoate?
2-methylpropyl 4-(dihexylamino)-4-oxobutanoate has a molecular weight of 341.54 g/mol, XLogP of 4.95, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(dihexylamino)-4-oxobutanoate is sourced from PubChem (CID 91701687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).