4-O-(1-butoxy-1-oxopropan-2-yl) 1-O-butyl (Z)-but-2-enedioate

C15H24O6 — CID 54598924

IUPAC4-O-(1-butoxy-1-oxopropan-2-yl) 1-O-butyl (Z)-but-2-enedioate
SMILESCCCCOC(=O)/C=C\C(=O)OC(C)C(=O)OCCCC
InChIInChI=1S/C15H24O6/c1-4-6-10-19-13(16)8-9-14(17)21-12(3)15(18)20-11-7-5-2/h8-9,12H,4-7,10-11H2,1-3H3/b9-8-
InChIKeyLXPYFQGFCRRLMP-HJWRWDBZSA-N
MW300.35 g/mol
LogP2.16
Rot. Bonds10

About 4-O-(1-butoxy-1-oxopropan-2-yl) 1-O-butyl (Z)-but-2-enedioate

4-O-(1-butoxy-1-oxopropan-2-yl) 1-O-butyl (Z)-but-2-enedioate (PubChem CID 54598924) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is 4-O-(1-butoxy-1-oxopropan-2-yl) 1-O-butyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(1-butoxy-1-oxopropan-2-yl) 1-O-butyl (Z)-but-2-enedioate
PubChem CID54598924
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name4-O-(1-butoxy-1-oxopropan-2-yl) 1-O-butyl (Z)-but-2-enedioate
SMILESCCCCOC(=O)/C=C\C(=O)OC(C)C(=O)OCCCC
InChIInChI=1S/C15H24O6/c1-4-6-10-19-13(16)8-9-14(17)21-12(3)15(18)20-11-7-5-2/h8-9,12H,4-7,10-11H2,1-3H3/b9-8-
InChIKeyLXPYFQGFCRRLMP-HJWRWDBZSA-N
XLogP2.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-O-(1-butoxy-1-oxopropan-2-yl) 1-O-butyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-(1-butoxy-1-oxopropan-2-yl) 1-O-butyl (Z)-but-2-enedioate (CID 54598924) is 4-O-(1-butoxy-1-oxopropan-2-yl) 1-O-butyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-(1-butoxy-1-oxopropan-2-yl) 1-O-butyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-(1-butoxy-1-oxopropan-2-yl) 1-O-butyl (Z)-but-2-enedioate is CCCCOC(=O)/C=C\C(=O)OC(C)C(=O)OCCCC.
What is the InChIKey of 4-O-(1-butoxy-1-oxopropan-2-yl) 1-O-butyl (Z)-but-2-enedioate?
The InChIKey is LXPYFQGFCRRLMP-HJWRWDBZSA-N. The full InChI is InChI=1S/C15H24O6/c1-4-6-10-19-13(16)8-9-14(17)21-12(3)15(18)20-11-7-5-2/h8-9,12H,4-7,10-11H2,1-3H3/b9-8-.
What are the key properties of 4-O-(1-butoxy-1-oxopropan-2-yl) 1-O-butyl (Z)-but-2-enedioate?
4-O-(1-butoxy-1-oxopropan-2-yl) 1-O-butyl (Z)-but-2-enedioate has a molecular weight of 300.35 g/mol, XLogP of 2.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-butoxy-1-oxopropan-2-yl) 1-O-butyl (Z)-but-2-enedioate is sourced from PubChem (CID 54598924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).