dimethyl 2,3-dibutylbut-2-enedioate

C14H24O4 — CID 86118407

IUPACdimethyl 2,3-dibutylbut-2-enedioate
SMILESCCCCC(C(=O)OC)=C(CCCC)C(=O)OC
InChIInChI=1S/C14H24O4/c1-5-7-9-11(13(15)17-3)12(10-8-6-2)14(16)18-4/h5-10H2,1-4H3
InChIKeyCSDPQPMZAXOEMT-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.01
Rot. Bonds8

About dimethyl 2,3-dibutylbut-2-enedioate

dimethyl 2,3-dibutylbut-2-enedioate (PubChem CID 86118407) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is dimethyl 2,3-dibutylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl 2,3-dibutylbut-2-enedioate
PubChem CID86118407
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namedimethyl 2,3-dibutylbut-2-enedioate
SMILESCCCCC(C(=O)OC)=C(CCCC)C(=O)OC
InChIInChI=1S/C14H24O4/c1-5-7-9-11(13(15)17-3)12(10-8-6-2)14(16)18-4/h5-10H2,1-4H3
InChIKeyCSDPQPMZAXOEMT-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3-dibutylbut-2-enedioate?
The IUPAC name of dimethyl 2,3-dibutylbut-2-enedioate (CID 86118407) is dimethyl 2,3-dibutylbut-2-enedioate.
What is the SMILES notation for dimethyl 2,3-dibutylbut-2-enedioate?
The canonical SMILES for dimethyl 2,3-dibutylbut-2-enedioate is CCCCC(C(=O)OC)=C(CCCC)C(=O)OC.
What is the InChIKey of dimethyl 2,3-dibutylbut-2-enedioate?
The InChIKey is CSDPQPMZAXOEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-7-9-11(13(15)17-3)12(10-8-6-2)14(16)18-4/h5-10H2,1-4H3.
What are the key properties of dimethyl 2,3-dibutylbut-2-enedioate?
dimethyl 2,3-dibutylbut-2-enedioate has a molecular weight of 256.34 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3-dibutylbut-2-enedioate is sourced from PubChem (CID 86118407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).