2-methylpropyl (E)-4-(dihexylamino)-4-oxobut-2-enoate

C20H37NO3 — CID 91705289

IUPAC2-methylpropyl (E)-4-(dihexylamino)-4-oxobut-2-enoate
SMILESCCCCCCN(CCCCCC)C(=O)/C=C/C(=O)OCC(C)C
InChIInChI=1S/C20H37NO3/c1-5-7-9-11-15-21(16-12-10-8-6-2)19(22)13-14-20(23)24-17-18(3)4/h13-14,18H,5-12,15-17H2,1-4H3/b14-13+
InChIKeyLPDQUENRZDEPLU-BUHFOSPRSA-N
MW339.52 g/mol
LogP4.73
Rot. Bonds14

About 2-methylpropyl (E)-4-(dihexylamino)-4-oxobut-2-enoate

2-methylpropyl (E)-4-(dihexylamino)-4-oxobut-2-enoate (PubChem CID 91705289) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is 2-methylpropyl (E)-4-(dihexylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-methylpropyl (E)-4-(dihexylamino)-4-oxobut-2-enoate
PubChem CID91705289
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name2-methylpropyl (E)-4-(dihexylamino)-4-oxobut-2-enoate
SMILESCCCCCCN(CCCCCC)C(=O)/C=C/C(=O)OCC(C)C
InChIInChI=1S/C20H37NO3/c1-5-7-9-11-15-21(16-12-10-8-6-2)19(22)13-14-20(23)24-17-18(3)4/h13-14,18H,5-12,15-17H2,1-4H3/b14-13+
InChIKeyLPDQUENRZDEPLU-BUHFOSPRSA-N
XLogP4.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
The IUPAC name of 2-methylpropyl (E)-4-(dihexylamino)-4-oxobut-2-enoate (CID 91705289) is 2-methylpropyl (E)-4-(dihexylamino)-4-oxobut-2-enoate.
What is the SMILES notation for 2-methylpropyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
The canonical SMILES for 2-methylpropyl (E)-4-(dihexylamino)-4-oxobut-2-enoate is CCCCCCN(CCCCCC)C(=O)/C=C/C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
The InChIKey is LPDQUENRZDEPLU-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H37NO3/c1-5-7-9-11-15-21(16-12-10-8-6-2)19(22)13-14-20(23)24-17-18(3)4/h13-14,18H,5-12,15-17H2,1-4H3/b14-13+.
What are the key properties of 2-methylpropyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
2-methylpropyl (E)-4-(dihexylamino)-4-oxobut-2-enoate has a molecular weight of 339.52 g/mol, XLogP of 4.73, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (E)-4-(dihexylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 91705289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).