(E)-2-butylbut-2-enedioate

C8H10O4-2 — CID 135080629

IUPAC(E)-2-butylbut-2-enedioate
SMILESCCCC/C(=C\C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C8H12O4/c1-2-3-4-6(8(11)12)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/p-2/b6-5+
InChIKeyJWPVCFSBPUPIQA-AATRIKPKSA-L
MW170.16 g/mol
LogP-1.40
Rot. Bonds5

About (E)-2-butylbut-2-enedioate

(E)-2-butylbut-2-enedioate (PubChem CID 135080629) has the molecular formula C8H10O4-2 and a molecular weight of 170.16 g/mol. Its IUPAC name is (E)-2-butylbut-2-enedioate.

Molecular Properties

Compound Name(E)-2-butylbut-2-enedioate
PubChem CID135080629
Molecular FormulaC8H10O4-2
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(E)-2-butylbut-2-enedioate
SMILESCCCC/C(=C\C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C8H12O4/c1-2-3-4-6(8(11)12)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/p-2/b6-5+
InChIKeyJWPVCFSBPUPIQA-AATRIKPKSA-L
XLogP-1.40
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-1.40
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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Related Compounds

strontium (Z)-2-dodecylbut-2-enedioate
CID 140979264
calcium (E)-2-octadecylbut-2-enedioate
CID 174675129
dimagnesium bis((Z)-2-nonylbut-2-enedioate)
CID 158045623
magnesium (Z)-2-dodecylbut-2-enedioate
CID 140979262
disodium;(Z)-2-octadecylbut-2-enedioate
CID 87072722
dicalcium bis((Z)-2-octadecylbut-2-enedioate)
CID 158633058
dimagnesium bis((Z)-2-decylbut-2-enedioate)
CID 159372540
dibutyltin(2+);(Z)-2-octylbut-2-enedioate
CID 159527383
bis(dibutyltin(2+));bis((Z)-2-dodecylbut-2-enedioate)
CID 21466665
dimagnesium bis((Z)-2-(17-butoxyheptadecyl)but-2-enedioate)
CID 139786878
magnesium 2-ethylbut-2-enedioate
CID 173198263
calcium bis((Z)-2-butylhept-2-enoate)
CID 146310962

Frequently Asked Questions

What is the IUPAC name of (E)-2-butylbut-2-enedioate?
The IUPAC name of (E)-2-butylbut-2-enedioate (CID 135080629) is (E)-2-butylbut-2-enedioate.
What is the SMILES notation for (E)-2-butylbut-2-enedioate?
The canonical SMILES for (E)-2-butylbut-2-enedioate is CCCC/C(=C\C(=O)[O-])C(=O)[O-].
What is the InChIKey of (E)-2-butylbut-2-enedioate?
The InChIKey is JWPVCFSBPUPIQA-AATRIKPKSA-L. The full InChI is InChI=1S/C8H12O4/c1-2-3-4-6(8(11)12)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/p-2/b6-5+.
What are the key properties of (E)-2-butylbut-2-enedioate?
(E)-2-butylbut-2-enedioate has a molecular weight of 170.16 g/mol, XLogP of -1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-butylbut-2-enedioate is sourced from PubChem (CID 135080629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).