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

C18H33NO3 — CID 91712963

IUPACethyl (E)-4-(dihexylamino)-4-oxobut-2-enoate
SMILESCCCCCCN(CCCCCC)C(=O)/C=C/C(=O)OCC
InChIInChI=1S/C18H33NO3/c1-4-7-9-11-15-19(16-12-10-8-5-2)17(20)13-14-18(21)22-6-3/h13-14H,4-12,15-16H2,1-3H3/b14-13+
InChIKeyLJKCAOJFSAXXKZ-BUHFOSPRSA-N
MW311.47 g/mol
LogP4.09
Rot. Bonds13

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

ethyl (E)-4-(dihexylamino)-4-oxobut-2-enoate (PubChem CID 91712963) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is ethyl (E)-4-(dihexylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(dihexylamino)-4-oxobut-2-enoate
PubChem CID91712963
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Nameethyl (E)-4-(dihexylamino)-4-oxobut-2-enoate
SMILESCCCCCCN(CCCCCC)C(=O)/C=C/C(=O)OCC
InChIInChI=1S/C18H33NO3/c1-4-7-9-11-15-19(16-12-10-8-5-2)17(20)13-14-18(21)22-6-3/h13-14H,4-12,15-16H2,1-3H3/b14-13+
InChIKeyLJKCAOJFSAXXKZ-BUHFOSPRSA-N
XLogP4.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.09
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 ethyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-(dihexylamino)-4-oxobut-2-enoate (CID 91712963) is ethyl (E)-4-(dihexylamino)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-(dihexylamino)-4-oxobut-2-enoate is CCCCCCN(CCCCCC)C(=O)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
The InChIKey is LJKCAOJFSAXXKZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C18H33NO3/c1-4-7-9-11-15-19(16-12-10-8-5-2)17(20)13-14-18(21)22-6-3/h13-14H,4-12,15-16H2,1-3H3/b14-13+.
What are the key properties of ethyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
ethyl (E)-4-(dihexylamino)-4-oxobut-2-enoate has a molecular weight of 311.47 g/mol, XLogP of 4.09, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(dihexylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 91712963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).