(Z)-2-butyl-3-methylbut-2-enedioate

C9H12O4-2 — CID 22646092

IUPAC(Z)-2-butyl-3-methylbut-2-enedioate
SMILESCCCC/C(C(=O)[O-])=C(\C)C(=O)[O-]
InChIInChI=1S/C9H14O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h3-5H2,1-2H3,(H,10,11)(H,12,13)/p-2/b7-6-
InChIKeyCGEMPWFQTSQCKJ-SREVYHEPSA-L
MW184.19 g/mol
LogP-1.01
Rot. Bonds5

About (Z)-2-butyl-3-methylbut-2-enedioate

(Z)-2-butyl-3-methylbut-2-enedioate (PubChem CID 22646092) has the molecular formula C9H12O4-2 and a molecular weight of 184.19 g/mol. Its IUPAC name is (Z)-2-butyl-3-methylbut-2-enedioate.

Molecular Properties

Compound Name(Z)-2-butyl-3-methylbut-2-enedioate
PubChem CID22646092
Molecular FormulaC9H12O4-2
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(Z)-2-butyl-3-methylbut-2-enedioate
SMILESCCCC/C(C(=O)[O-])=C(\C)C(=O)[O-]
InChIInChI=1S/C9H14O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h3-5H2,1-2H3,(H,10,11)(H,12,13)/p-2/b7-6-
InChIKeyCGEMPWFQTSQCKJ-SREVYHEPSA-L
XLogP-1.01
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-1.01
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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Related Compounds

1,2-Dimethyl cyclobut-1-ene-1,2-dicarboxylate
CID 317455
cis-(Homo)2aconitate
CID 25244889
3-Butyl-4-methylfuran-2,5-dione
CID 298846
3,4-Dibutylfuran-2,5-dione
CID 14647746
Dibutyl maleic acid
CID 17841411
2,3-Dibutylbut-2-enedioic acid
CID 17841412
1,5-Cyclooctadiene-1,2,5,6-tetracarboxylic acid
CID 21712960
Methyl-Athyl-n-Butyl-Acrylsaure
CID 129635606
(Z)-2-methyl-3-tetradecylbut-2-enedioate
CID 16760069
Water dibutylfumarate
CID 129774899
3-Methyl-4-[2-(4-methyl-2,5-dioxofuran-3-yl)ethyl]furan-2,5-dione
CID 134859626
(E)-2-butylbut-2-enedioate
CID 135080629

Frequently Asked Questions

What is the IUPAC name of (Z)-2-butyl-3-methylbut-2-enedioate?
The IUPAC name of (Z)-2-butyl-3-methylbut-2-enedioate (CID 22646092) is (Z)-2-butyl-3-methylbut-2-enedioate.
What is the SMILES notation for (Z)-2-butyl-3-methylbut-2-enedioate?
The canonical SMILES for (Z)-2-butyl-3-methylbut-2-enedioate is CCCC/C(C(=O)[O-])=C(\C)C(=O)[O-].
What is the InChIKey of (Z)-2-butyl-3-methylbut-2-enedioate?
The InChIKey is CGEMPWFQTSQCKJ-SREVYHEPSA-L. The full InChI is InChI=1S/C9H14O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h3-5H2,1-2H3,(H,10,11)(H,12,13)/p-2/b7-6-.
What are the key properties of (Z)-2-butyl-3-methylbut-2-enedioate?
(Z)-2-butyl-3-methylbut-2-enedioate has a molecular weight of 184.19 g/mol, XLogP of -1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-butyl-3-methylbut-2-enedioate is sourced from PubChem (CID 22646092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).