4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate

C9H12O4 — CID 102248901

IUPAC4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate
SMILESC/C=C/COC(=O)/C=C\C(=O)OC
InChIInChI=1S/C9H12O4/c1-3-4-7-13-9(11)6-5-8(10)12-2/h3-6H,7H2,1-2H3/b4-3+,6-5-
InChIKeyXPDXSBOTPAAABX-ICWBMWKASA-N
MW184.19 g/mol
LogP0.83
Rot. Bonds4

About 4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate

4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate (PubChem CID 102248901) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate
PubChem CID102248901
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate
SMILESC/C=C/COC(=O)/C=C\C(=O)OC
InChIInChI=1S/C9H12O4/c1-3-4-7-13-9(11)6-5-8(10)12-2/h3-6H,7H2,1-2H3/b4-3+,6-5-
InChIKeyXPDXSBOTPAAABX-ICWBMWKASA-N
XLogP0.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.83
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

1-O-[(2E,4E)-hexa-2,4-dienyl] 4-O-[(E)-4-methoxy-4-oxobut-2-enyl] butanedioate
CID 15247866
but-2-enyl 3-methylbut-2-enoate
CID 57303003
4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763
CID 160615105
CID 160615105
hexa-2,4-dienyl hexa-2,4-dienoate
CID 90852778
hexa-2,4-dienyl (E)-but-2-enoate
CID 139967113
[(E)-but-2-enoyl] 4-[(E)-but-2-enoyl]oxybut-2-enoate
CID 173248940
(E)-4-[(Z)-4-methoxybut-2-enoxy]-4-oxobut-2-enoic acid
CID 90437728
methyl but-2-enoate;hydrochloride
CID 174681562
methyl 4-bromohexa-2,4-dienoate
CID 71325947
but-2-enyl prop-2-enoate;ethene;trimethoxysilane
CID 174451468
4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 176697469

Frequently Asked Questions

What is the IUPAC name of 4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate (CID 102248901) is 4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate is C/C=C/COC(=O)/C=C\C(=O)OC.
What is the InChIKey of 4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate?
The InChIKey is XPDXSBOTPAAABX-ICWBMWKASA-N. The full InChI is InChI=1S/C9H12O4/c1-3-4-7-13-9(11)6-5-8(10)12-2/h3-6H,7H2,1-2H3/b4-3+,6-5-.
What are the key properties of 4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate?
4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate has a molecular weight of 184.19 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate is sourced from PubChem (CID 102248901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).