(E)-3-methoxycarbonylpent-2-enedioate

C7H6O6-2 — CID 23615417

IUPAC(E)-3-methoxycarbonylpent-2-enedioate
SMILESCOC(=O)/C(=C/C(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/p-2/b4-2+
InChIKeyBRYKYSQCLNCYQW-DUXPYHPUSA-L
MW186.12 g/mol
LogP-3.02
Rot. Bonds4

About (E)-3-methoxycarbonylpent-2-enedioate

(E)-3-methoxycarbonylpent-2-enedioate (PubChem CID 23615417) has the molecular formula C7H6O6-2 and a molecular weight of 186.12 g/mol. Its IUPAC name is (E)-3-methoxycarbonylpent-2-enedioate.

Molecular Properties

Compound Name(E)-3-methoxycarbonylpent-2-enedioate
PubChem CID23615417
Molecular FormulaC7H6O6-2
Molecular Weight186.12 g/mol
Exact Mass186.02
IUPAC Name(E)-3-methoxycarbonylpent-2-enedioate
SMILESCOC(=O)/C(=C/C(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/p-2/b4-2+
InChIKeyBRYKYSQCLNCYQW-DUXPYHPUSA-L
XLogP-3.02
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.12
LogP ≤ 5-3.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl itaconate
CID 69240
Tributyl prop-1-ene-1,2,3-tricarboxylate
CID 94813
Tributyl aconitate
CID 5370335
Aconitic anhydride
CID 65163
Ethyl aconitate (mixed esters)
CID 20831806
trans-Aconitic Acid Trimethyl Ester
CID 6376716
Tributyl (1E)-1-propene-1,2,3-tricarboxylate
CID 6538445
Trimethyl aconitate
CID 5356860
triethyl (E)-prop-1-ene-1,2,3-tricarboxylate
CID 6504629
Aconitic acid, triallyl ester
CID 5354782
2-(2-Ethoxy-2-oxoethylidene)butanedioic acid
CID 57347907
Triethyl 1-propene-1,2,3-tricarboxylate
CID 111067

Frequently Asked Questions

What is the IUPAC name of (E)-3-methoxycarbonylpent-2-enedioate?
The IUPAC name of (E)-3-methoxycarbonylpent-2-enedioate (CID 23615417) is (E)-3-methoxycarbonylpent-2-enedioate.
What is the SMILES notation for (E)-3-methoxycarbonylpent-2-enedioate?
The canonical SMILES for (E)-3-methoxycarbonylpent-2-enedioate is COC(=O)/C(=C/C(=O)[O-])CC(=O)[O-].
What is the InChIKey of (E)-3-methoxycarbonylpent-2-enedioate?
The InChIKey is BRYKYSQCLNCYQW-DUXPYHPUSA-L. The full InChI is InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/p-2/b4-2+.
What are the key properties of (E)-3-methoxycarbonylpent-2-enedioate?
(E)-3-methoxycarbonylpent-2-enedioate has a molecular weight of 186.12 g/mol, XLogP of -3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methoxycarbonylpent-2-enedioate is sourced from PubChem (CID 23615417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).