dimethyl (Z)-2-methyl-3-prop-2-enylbut-2-enedioate

C10H14O4 — CID 20761898

IUPACdimethyl (Z)-2-methyl-3-prop-2-enylbut-2-enedioate
SMILESC=CC/C(C(=O)OC)=C(\C)C(=O)OC
InChIInChI=1S/C10H14O4/c1-5-6-8(10(12)14-4)7(2)9(11)13-3/h5H,1,6H2,2-4H3/b8-7-
InChIKeyQXUKTGINWMHZKV-FPLPWBNLSA-N
MW198.22 g/mol
LogP1.23
Rot. Bonds4

About dimethyl (Z)-2-methyl-3-prop-2-enylbut-2-enedioate

dimethyl (Z)-2-methyl-3-prop-2-enylbut-2-enedioate (PubChem CID 20761898) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is dimethyl (Z)-2-methyl-3-prop-2-enylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-methyl-3-prop-2-enylbut-2-enedioate
PubChem CID20761898
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namedimethyl (Z)-2-methyl-3-prop-2-enylbut-2-enedioate
SMILESC=CC/C(C(=O)OC)=C(\C)C(=O)OC
InChIInChI=1S/C10H14O4/c1-5-6-8(10(12)14-4)7(2)9(11)13-3/h5H,1,6H2,2-4H3/b8-7-
InChIKeyQXUKTGINWMHZKV-FPLPWBNLSA-N
XLogP1.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl geranate
CID 5365910
Methyl nerate
CID 5365912
2-Hexenoic acid, 2-methyl-, methyl ester, (2E)-
CID 5364816
Methyl 3,7-dimethylocta-2,6-dienoate
CID 70917
Methyl 3-methyl-2-hexenoate
CID 574152
trans-Aconitic Acid Trimethyl Ester
CID 6376716
(E)-2-Hexenyl 2-methyl-(E)-2-butenoate
CID 5353010
Trimethyl aconitate
CID 5356860
Methyl 2-propylpent-2-enoate
CID 10241045
Z-3-Hexenyl tiglate
CID 5352469
Dimethyl 3-methylglutaconate
CID 5372585
Dimethyl 2-ethyl-3-methylmaleate
CID 5373405

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-methyl-3-prop-2-enylbut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-methyl-3-prop-2-enylbut-2-enedioate (CID 20761898) is dimethyl (Z)-2-methyl-3-prop-2-enylbut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-methyl-3-prop-2-enylbut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-methyl-3-prop-2-enylbut-2-enedioate is C=CC/C(C(=O)OC)=C(\C)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-methyl-3-prop-2-enylbut-2-enedioate?
The InChIKey is QXUKTGINWMHZKV-FPLPWBNLSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-6-8(10(12)14-4)7(2)9(11)13-3/h5H,1,6H2,2-4H3/b8-7-.
What are the key properties of dimethyl (Z)-2-methyl-3-prop-2-enylbut-2-enedioate?
dimethyl (Z)-2-methyl-3-prop-2-enylbut-2-enedioate has a molecular weight of 198.22 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-methyl-3-prop-2-enylbut-2-enedioate is sourced from PubChem (CID 20761898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).