dibutyl (Z)-2,3-dimethylbut-2-enedioate

C14H24O4 — CID 87788407

IUPACdibutyl (Z)-2,3-dimethylbut-2-enedioate
SMILESCCCCOC(=O)/C(C)=C(/C)C(=O)OCCCC
InChIInChI=1S/C14H24O4/c1-5-7-9-17-13(15)11(3)12(4)14(16)18-10-8-6-2/h5-10H2,1-4H3/b12-11-
InChIKeyBRUWAIPIDWQYFD-QXMHVHEDSA-N
MW256.34 g/mol
LogP3.01
Rot. Bonds8

About dibutyl (Z)-2,3-dimethylbut-2-enedioate

dibutyl (Z)-2,3-dimethylbut-2-enedioate (PubChem CID 87788407) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is dibutyl (Z)-2,3-dimethylbut-2-enedioate.

Molecular Properties

Compound Namedibutyl (Z)-2,3-dimethylbut-2-enedioate
PubChem CID87788407
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namedibutyl (Z)-2,3-dimethylbut-2-enedioate
SMILESCCCCOC(=O)/C(C)=C(/C)C(=O)OCCCC
InChIInChI=1S/C14H24O4/c1-5-7-9-17-13(15)11(3)12(4)14(16)18-10-8-6-2/h5-10H2,1-4H3/b12-11-
InChIKeyBRUWAIPIDWQYFD-QXMHVHEDSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dipentyl (Z)-2,3-dimethylbut-2-enedioate
CID 175563283
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
acetic acid;dibutyl oxalate
CID 175057200
dibutyl 2-ethyl-3-methylbut-2-enedioate
CID 123808733
butyl 2,3-dimethylhept-2-enoate;λ2-stannane
CID 174819045
decyl 2,3-dimethylbut-2-enoate
CID 146279966
butyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate
CID 142744070
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;ethene
CID 158758814
dodecyl 2,3-dimethylpent-2-enoate
CID 175923005
undecyl 3,3-difluoro-2-methylprop-2-enoate
CID 175057000

Frequently Asked Questions

What is the IUPAC name of dibutyl (Z)-2,3-dimethylbut-2-enedioate?
The IUPAC name of dibutyl (Z)-2,3-dimethylbut-2-enedioate (CID 87788407) is dibutyl (Z)-2,3-dimethylbut-2-enedioate.
What is the SMILES notation for dibutyl (Z)-2,3-dimethylbut-2-enedioate?
The canonical SMILES for dibutyl (Z)-2,3-dimethylbut-2-enedioate is CCCCOC(=O)/C(C)=C(/C)C(=O)OCCCC.
What is the InChIKey of dibutyl (Z)-2,3-dimethylbut-2-enedioate?
The InChIKey is BRUWAIPIDWQYFD-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-7-9-17-13(15)11(3)12(4)14(16)18-10-8-6-2/h5-10H2,1-4H3/b12-11-.
What are the key properties of dibutyl (Z)-2,3-dimethylbut-2-enedioate?
dibutyl (Z)-2,3-dimethylbut-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 dibutyl (Z)-2,3-dimethylbut-2-enedioate is sourced from PubChem (CID 87788407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).