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

C19H35NO3 — CID 91705275

IUPACpropyl (E)-4-(dihexylamino)-4-oxobut-2-enoate
SMILESCCCCCCN(CCCCCC)C(=O)/C=C/C(=O)OCCC
InChIInChI=1S/C19H35NO3/c1-4-7-9-11-15-20(16-12-10-8-5-2)18(21)13-14-19(22)23-17-6-3/h13-14H,4-12,15-17H2,1-3H3/b14-13+
InChIKeyPRMRTEBSSWWKQX-BUHFOSPRSA-N
MW325.49 g/mol
LogP4.49
Rot. Bonds14

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

propyl (E)-4-(dihexylamino)-4-oxobut-2-enoate (PubChem CID 91705275) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is propyl (E)-4-(dihexylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namepropyl (E)-4-(dihexylamino)-4-oxobut-2-enoate
PubChem CID91705275
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Namepropyl (E)-4-(dihexylamino)-4-oxobut-2-enoate
SMILESCCCCCCN(CCCCCC)C(=O)/C=C/C(=O)OCCC
InChIInChI=1S/C19H35NO3/c1-4-7-9-11-15-20(16-12-10-8-5-2)18(21)13-14-19(22)23-17-6-3/h13-14H,4-12,15-17H2,1-3H3/b14-13+
InChIKeyPRMRTEBSSWWKQX-BUHFOSPRSA-N
XLogP4.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 54.49
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 propyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
The IUPAC name of propyl (E)-4-(dihexylamino)-4-oxobut-2-enoate (CID 91705275) is propyl (E)-4-(dihexylamino)-4-oxobut-2-enoate.
What is the SMILES notation for propyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
The canonical SMILES for propyl (E)-4-(dihexylamino)-4-oxobut-2-enoate is CCCCCCN(CCCCCC)C(=O)/C=C/C(=O)OCCC.
What is the InChIKey of propyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
The InChIKey is PRMRTEBSSWWKQX-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H35NO3/c1-4-7-9-11-15-20(16-12-10-8-5-2)18(21)13-14-19(22)23-17-6-3/h13-14H,4-12,15-17H2,1-3H3/b14-13+.
What are the key properties of propyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
propyl (E)-4-(dihexylamino)-4-oxobut-2-enoate has a molecular weight of 325.49 g/mol, XLogP of 4.49, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-4-(dihexylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 91705275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).