dibutyl 2,3-di(ethylidene)butanedioate

C16H26O4 — CID 89106710

IUPACdibutyl 2,3-di(ethylidene)butanedioate
SMILESCC=C(C(=O)OCCCC)C(=CC)C(=O)OCCCC
InChIInChI=1S/C16H26O4/c1-5-9-11-19-15(17)13(7-3)14(8-4)16(18)20-12-10-6-2/h7-8H,5-6,9-12H2,1-4H3
InChIKeyNWEGAVMIXBAMMI-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.57
Rot. Bonds9

About dibutyl 2,3-di(ethylidene)butanedioate

dibutyl 2,3-di(ethylidene)butanedioate (PubChem CID 89106710) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is dibutyl 2,3-di(ethylidene)butanedioate.

Molecular Properties

Compound Namedibutyl 2,3-di(ethylidene)butanedioate
PubChem CID89106710
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namedibutyl 2,3-di(ethylidene)butanedioate
SMILESCC=C(C(=O)OCCCC)C(=CC)C(=O)OCCCC
InChIInChI=1S/C16H26O4/c1-5-9-11-19-15(17)13(7-3)14(8-4)16(18)20-12-10-6-2/h7-8H,5-6,9-12H2,1-4H3
InChIKeyNWEGAVMIXBAMMI-UHFFFAOYSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.57
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

dipentyl 2-ethylidenepropanedioate
CID 151511130
dibutyl 2-(ethoxymethylidene)propanedioate
CID 13422486
dibutyl 2-(cyclopentylmethylidene)propanedioate
CID 90311475
dibutyl 2-(2,3-dimethylbutylidene)propanedioate
CID 90311483
acetic acid;dibutyl oxalate
CID 175057200
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
butyl 2,3-dioxopropanoate
CID 11252149
dibutyl 2-(2-propylhexylidene)propanedioate
CID 90311025
dibutyl 2,5-dioxohexanedioate
CID 90415648
butyl 3-hydroxy-2-methylprop-2-enoate
CID 141127491
ditridecyl oxalate
CID 18377796
butyl 2-hydroxyprop-2-enoate
CID 18317140

Frequently Asked Questions

What is the IUPAC name of dibutyl 2,3-di(ethylidene)butanedioate?
The IUPAC name of dibutyl 2,3-di(ethylidene)butanedioate (CID 89106710) is dibutyl 2,3-di(ethylidene)butanedioate.
What is the SMILES notation for dibutyl 2,3-di(ethylidene)butanedioate?
The canonical SMILES for dibutyl 2,3-di(ethylidene)butanedioate is CC=C(C(=O)OCCCC)C(=CC)C(=O)OCCCC.
What is the InChIKey of dibutyl 2,3-di(ethylidene)butanedioate?
The InChIKey is NWEGAVMIXBAMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-5-9-11-19-15(17)13(7-3)14(8-4)16(18)20-12-10-6-2/h7-8H,5-6,9-12H2,1-4H3.
What are the key properties of dibutyl 2,3-di(ethylidene)butanedioate?
dibutyl 2,3-di(ethylidene)butanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2,3-di(ethylidene)butanedioate is sourced from PubChem (CID 89106710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).