dibutyl 2-ethyl-3-methylbut-2-enedioate

C15H26O4 — CID 123808733

IUPACdibutyl 2-ethyl-3-methylbut-2-enedioate
SMILESCCCCOC(=O)C(C)=C(CC)C(=O)OCCCC
InChIInChI=1S/C15H26O4/c1-5-8-10-18-14(16)12(4)13(7-3)15(17)19-11-9-6-2/h5-11H2,1-4H3
InChIKeyWYSGZZZKUDNSPR-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.40
Rot. Bonds9

About dibutyl 2-ethyl-3-methylbut-2-enedioate

dibutyl 2-ethyl-3-methylbut-2-enedioate (PubChem CID 123808733) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is dibutyl 2-ethyl-3-methylbut-2-enedioate.

Molecular Properties

Compound Namedibutyl 2-ethyl-3-methylbut-2-enedioate
PubChem CID123808733
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namedibutyl 2-ethyl-3-methylbut-2-enedioate
SMILESCCCCOC(=O)C(C)=C(CC)C(=O)OCCCC
InChIInChI=1S/C15H26O4/c1-5-8-10-18-14(16)12(4)13(7-3)15(17)19-11-9-6-2/h5-11H2,1-4H3
InChIKeyWYSGZZZKUDNSPR-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.40
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

dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
dioctyl 2-methyl-3-octylbut-2-enedioate
CID 173381297
dipentyl (Z)-2,3-dimethylbut-2-enedioate
CID 175563283
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
dibutyl 2,3-dipropylbut-2-enedioate
CID 123631686
acetic acid;dibutyl oxalate
CID 175057200
pentyl 2-ethyl-3-methylhex-2-enoate
CID 175495326
dodecyl 2,3-dimethylpent-2-enoate
CID 175923005
butyl 2,3-dimethylhept-2-enoate;λ2-stannane
CID 174819045
butyl 3-ethyl-2-methylundec-2-enoate
CID 175495316
decyl 2,3-dimethylbut-2-enoate
CID 146279966
dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate
CID 88548926

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-ethyl-3-methylbut-2-enedioate?
The IUPAC name of dibutyl 2-ethyl-3-methylbut-2-enedioate (CID 123808733) is dibutyl 2-ethyl-3-methylbut-2-enedioate.
What is the SMILES notation for dibutyl 2-ethyl-3-methylbut-2-enedioate?
The canonical SMILES for dibutyl 2-ethyl-3-methylbut-2-enedioate is CCCCOC(=O)C(C)=C(CC)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-ethyl-3-methylbut-2-enedioate?
The InChIKey is WYSGZZZKUDNSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-5-8-10-18-14(16)12(4)13(7-3)15(17)19-11-9-6-2/h5-11H2,1-4H3.
What are the key properties of dibutyl 2-ethyl-3-methylbut-2-enedioate?
dibutyl 2-ethyl-3-methylbut-2-enedioate has a molecular weight of 270.37 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-ethyl-3-methylbut-2-enedioate is sourced from PubChem (CID 123808733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).