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

C26H49NO3 — CID 91728505

IUPACdecyl (E)-4-(dihexylamino)-4-oxobut-2-enoate
SMILESCCCCCCCCCCOC(=O)/C=C/C(=O)N(CCCCCC)CCCCCC
InChIInChI=1S/C26H49NO3/c1-4-7-10-13-14-15-16-19-24-30-26(29)21-20-25(28)27(22-17-11-8-5-2)23-18-12-9-6-3/h20-21H,4-19,22-24H2,1-3H3/b21-20+
InChIKeyMPGGIKCHGMYQFT-QZQOTICOSA-N
MW423.68 g/mol
LogP7.22
Rot. Bonds21

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

decyl (E)-4-(dihexylamino)-4-oxobut-2-enoate (PubChem CID 91728505) has the molecular formula C26H49NO3 and a molecular weight of 423.68 g/mol. Its IUPAC name is decyl (E)-4-(dihexylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namedecyl (E)-4-(dihexylamino)-4-oxobut-2-enoate
PubChem CID91728505
Molecular FormulaC26H49NO3
Molecular Weight423.68 g/mol
Exact Mass423.37
IUPAC Namedecyl (E)-4-(dihexylamino)-4-oxobut-2-enoate
SMILESCCCCCCCCCCOC(=O)/C=C/C(=O)N(CCCCCC)CCCCCC
InChIInChI=1S/C26H49NO3/c1-4-7-10-13-14-15-16-19-24-30-26(29)21-20-25(28)27(22-17-11-8-5-2)23-18-12-9-6-3/h20-21H,4-19,22-24H2,1-3H3/b21-20+
InChIKeyMPGGIKCHGMYQFT-QZQOTICOSA-N
XLogP7.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.68
LogP ≤ 57.22
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 decyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
The IUPAC name of decyl (E)-4-(dihexylamino)-4-oxobut-2-enoate (CID 91728505) is decyl (E)-4-(dihexylamino)-4-oxobut-2-enoate.
What is the SMILES notation for decyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
The canonical SMILES for decyl (E)-4-(dihexylamino)-4-oxobut-2-enoate is CCCCCCCCCCOC(=O)/C=C/C(=O)N(CCCCCC)CCCCCC.
What is the InChIKey of decyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
The InChIKey is MPGGIKCHGMYQFT-QZQOTICOSA-N. The full InChI is InChI=1S/C26H49NO3/c1-4-7-10-13-14-15-16-19-24-30-26(29)21-20-25(28)27(22-17-11-8-5-2)23-18-12-9-6-3/h20-21H,4-19,22-24H2,1-3H3/b21-20+.
What are the key properties of decyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
decyl (E)-4-(dihexylamino)-4-oxobut-2-enoate has a molecular weight of 423.68 g/mol, XLogP of 7.22, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (E)-4-(dihexylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 91728505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).