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

C22H41NO3 — CID 91705291

IUPAC4-methylpentyl (E)-4-(dihexylamino)-4-oxobut-2-enoate
SMILESCCCCCCN(CCCCCC)C(=O)/C=C/C(=O)OCCCC(C)C
InChIInChI=1S/C22H41NO3/c1-5-7-9-11-17-23(18-12-10-8-6-2)21(24)15-16-22(25)26-19-13-14-20(3)4/h15-16,20H,5-14,17-19H2,1-4H3/b16-15+
InChIKeyQFBZNDZPYMEHDU-FOCLMDBBSA-N
MW367.57 g/mol
LogP5.51
Rot. Bonds16

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

4-methylpentyl (E)-4-(dihexylamino)-4-oxobut-2-enoate (PubChem CID 91705291) has the molecular formula C22H41NO3 and a molecular weight of 367.57 g/mol. Its IUPAC name is 4-methylpentyl (E)-4-(dihexylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-methylpentyl (E)-4-(dihexylamino)-4-oxobut-2-enoate
PubChem CID91705291
Molecular FormulaC22H41NO3
Molecular Weight367.57 g/mol
Exact Mass367.31
IUPAC Name4-methylpentyl (E)-4-(dihexylamino)-4-oxobut-2-enoate
SMILESCCCCCCN(CCCCCC)C(=O)/C=C/C(=O)OCCCC(C)C
InChIInChI=1S/C22H41NO3/c1-5-7-9-11-17-23(18-12-10-8-6-2)21(24)15-16-22(25)26-19-13-14-20(3)4/h15-16,20H,5-14,17-19H2,1-4H3/b16-15+
InChIKeyQFBZNDZPYMEHDU-FOCLMDBBSA-N
XLogP5.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.57
LogP ≤ 55.51
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 4-methylpentyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
The IUPAC name of 4-methylpentyl (E)-4-(dihexylamino)-4-oxobut-2-enoate (CID 91705291) is 4-methylpentyl (E)-4-(dihexylamino)-4-oxobut-2-enoate.
What is the SMILES notation for 4-methylpentyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
The canonical SMILES for 4-methylpentyl (E)-4-(dihexylamino)-4-oxobut-2-enoate is CCCCCCN(CCCCCC)C(=O)/C=C/C(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
The InChIKey is QFBZNDZPYMEHDU-FOCLMDBBSA-N. The full InChI is InChI=1S/C22H41NO3/c1-5-7-9-11-17-23(18-12-10-8-6-2)21(24)15-16-22(25)26-19-13-14-20(3)4/h15-16,20H,5-14,17-19H2,1-4H3/b16-15+.
What are the key properties of 4-methylpentyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
4-methylpentyl (E)-4-(dihexylamino)-4-oxobut-2-enoate has a molecular weight of 367.57 g/mol, XLogP of 5.51, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl (E)-4-(dihexylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 91705291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).