1-O-butyl 4-O-ethyl (Z)-2-butyl-3-ethylbut-2-enedioate

C16H28O4 — CID 23073639

IUPAC1-O-butyl 4-O-ethyl (Z)-2-butyl-3-ethylbut-2-enedioate
SMILESCCCCOC(=O)/C(CCCC)=C(/CC)C(=O)OCC
InChIInChI=1S/C16H28O4/c1-5-9-11-14(16(18)20-12-10-6-2)13(7-3)15(17)19-8-4/h5-12H2,1-4H3/b14-13-
InChIKeyMITFGTAKRFYYMP-YPKPFQOOSA-N
MW284.40 g/mol
LogP3.79
Rot. Bonds10

About 1-O-butyl 4-O-ethyl (Z)-2-butyl-3-ethylbut-2-enedioate

1-O-butyl 4-O-ethyl (Z)-2-butyl-3-ethylbut-2-enedioate (PubChem CID 23073639) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-O-butyl 4-O-ethyl (Z)-2-butyl-3-ethylbut-2-enedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-ethyl (Z)-2-butyl-3-ethylbut-2-enedioate
PubChem CID23073639
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name1-O-butyl 4-O-ethyl (Z)-2-butyl-3-ethylbut-2-enedioate
SMILESCCCCOC(=O)/C(CCCC)=C(/CC)C(=O)OCC
InChIInChI=1S/C16H28O4/c1-5-9-11-14(16(18)20-12-10-6-2)13(7-3)15(17)19-8-4/h5-12H2,1-4H3/b14-13-
InChIKeyMITFGTAKRFYYMP-YPKPFQOOSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-O-butyl 4-O-ethyl (Z)-2-butyl-3-ethylbut-2-enedioate?
The IUPAC name of 1-O-butyl 4-O-ethyl (Z)-2-butyl-3-ethylbut-2-enedioate (CID 23073639) is 1-O-butyl 4-O-ethyl (Z)-2-butyl-3-ethylbut-2-enedioate.
What is the SMILES notation for 1-O-butyl 4-O-ethyl (Z)-2-butyl-3-ethylbut-2-enedioate?
The canonical SMILES for 1-O-butyl 4-O-ethyl (Z)-2-butyl-3-ethylbut-2-enedioate is CCCCOC(=O)/C(CCCC)=C(/CC)C(=O)OCC.
What is the InChIKey of 1-O-butyl 4-O-ethyl (Z)-2-butyl-3-ethylbut-2-enedioate?
The InChIKey is MITFGTAKRFYYMP-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-9-11-14(16(18)20-12-10-6-2)13(7-3)15(17)19-8-4/h5-12H2,1-4H3/b14-13-.
What are the key properties of 1-O-butyl 4-O-ethyl (Z)-2-butyl-3-ethylbut-2-enedioate?
1-O-butyl 4-O-ethyl (Z)-2-butyl-3-ethylbut-2-enedioate has a molecular weight of 284.40 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-ethyl (Z)-2-butyl-3-ethylbut-2-enedioate is sourced from PubChem (CID 23073639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).