bis(1-butoxy-1-oxopropan-2-yl) (Z)-but-2-enedioate

C18H28O8 — CID 5385497

IUPACbis(1-butoxy-1-oxopropan-2-yl) (Z)-but-2-enedioate
SMILESCCCCOC(=O)C(C)OC(=O)/C=C\C(=O)OC(C)C(=O)OCCCC
InChIInChI=1S/C18H28O8/c1-5-7-11-23-17(21)13(3)25-15(19)9-10-16(20)26-14(4)18(22)24-12-8-6-2/h9-10,13-14H,5-8,11-12H2,1-4H3/b10-9-
InChIKeyRFNDXDCWEVTDGH-KTKRTIGZSA-N
MW372.41 g/mol
LogP2.09
Rot. Bonds12

About bis(1-butoxy-1-oxopropan-2-yl) (Z)-but-2-enedioate

bis(1-butoxy-1-oxopropan-2-yl) (Z)-but-2-enedioate (PubChem CID 5385497) has the molecular formula C18H28O8 and a molecular weight of 372.41 g/mol. Its IUPAC name is bis(1-butoxy-1-oxopropan-2-yl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(1-butoxy-1-oxopropan-2-yl) (Z)-but-2-enedioate
PubChem CID5385497
Molecular FormulaC18H28O8
Molecular Weight372.41 g/mol
Exact Mass372.18
IUPAC Namebis(1-butoxy-1-oxopropan-2-yl) (Z)-but-2-enedioate
SMILESCCCCOC(=O)C(C)OC(=O)/C=C\C(=O)OC(C)C(=O)OCCCC
InChIInChI=1S/C18H28O8/c1-5-7-11-23-17(21)13(3)25-15(19)9-10-16(20)26-14(4)18(22)24-12-8-6-2/h9-10,13-14H,5-8,11-12H2,1-4H3/b10-9-
InChIKeyRFNDXDCWEVTDGH-KTKRTIGZSA-N
XLogP2.09
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 bis(1-butoxy-1-oxopropan-2-yl) (Z)-but-2-enedioate?
The IUPAC name of bis(1-butoxy-1-oxopropan-2-yl) (Z)-but-2-enedioate (CID 5385497) is bis(1-butoxy-1-oxopropan-2-yl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(1-butoxy-1-oxopropan-2-yl) (Z)-but-2-enedioate?
The canonical SMILES for bis(1-butoxy-1-oxopropan-2-yl) (Z)-but-2-enedioate is CCCCOC(=O)C(C)OC(=O)/C=C\C(=O)OC(C)C(=O)OCCCC.
What is the InChIKey of bis(1-butoxy-1-oxopropan-2-yl) (Z)-but-2-enedioate?
The InChIKey is RFNDXDCWEVTDGH-KTKRTIGZSA-N. The full InChI is InChI=1S/C18H28O8/c1-5-7-11-23-17(21)13(3)25-15(19)9-10-16(20)26-14(4)18(22)24-12-8-6-2/h9-10,13-14H,5-8,11-12H2,1-4H3/b10-9-.
What are the key properties of bis(1-butoxy-1-oxopropan-2-yl) (Z)-but-2-enedioate?
bis(1-butoxy-1-oxopropan-2-yl) (Z)-but-2-enedioate has a molecular weight of 372.41 g/mol, XLogP of 2.09, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butoxy-1-oxopropan-2-yl) (Z)-but-2-enedioate is sourced from PubChem (CID 5385497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).