1-O-tert-butyl 5-O-methyl (E,4E)-4-(oxolan-2-ylidene)pent-2-enedioate

C14H20O5 — CID 101382182

IUPAC1-O-tert-butyl 5-O-methyl (E,4E)-4-(oxolan-2-ylidene)pent-2-enedioate
SMILESCOC(=O)C(/C=C/C(=O)OC(C)(C)C)=C1\CCCO1
InChIInChI=1S/C14H20O5/c1-14(2,3)19-12(15)8-7-10(13(16)17-4)11-6-5-9-18-11/h7-8H,5-6,9H2,1-4H3/b8-7+,11-10+
InChIKeyWOXJKDMTRVKIGK-ZDVGBALWSA-N
MW268.31 g/mol
LogP2.12
Rot. Bonds3

About 1-O-tert-butyl 5-O-methyl (E,4E)-4-(oxolan-2-ylidene)pent-2-enedioate

1-O-tert-butyl 5-O-methyl (E,4E)-4-(oxolan-2-ylidene)pent-2-enedioate (PubChem CID 101382182) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl (E,4E)-4-(oxolan-2-ylidene)pent-2-enedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl (E,4E)-4-(oxolan-2-ylidene)pent-2-enedioate
PubChem CID101382182
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name1-O-tert-butyl 5-O-methyl (E,4E)-4-(oxolan-2-ylidene)pent-2-enedioate
SMILESCOC(=O)C(/C=C/C(=O)OC(C)(C)C)=C1\CCCO1
InChIInChI=1S/C14H20O5/c1-14(2,3)19-12(15)8-7-10(13(16)17-4)11-6-5-9-18-11/h7-8H,5-6,9H2,1-4H3/b8-7+,11-10+
InChIKeyWOXJKDMTRVKIGK-ZDVGBALWSA-N
XLogP2.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl (7E)-7-(2E)-2-buten-1-ylidene-1,7-dihydro-1-oxocyclopenta(c)pyran-4-carboxylate
CID 5281541
Angeloylsenkyunolide F
CID 131752734
11-O-tert-butyl 1-O-methyl (2E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,6,8-trienedioate
CID 11002152
Methyl 7-but-2-enylidene-1-oxocyclopenta[c]pyran-4-carboxylate
CID 72306
[(1Z,2R)-1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl] (Z)-2-methylbut-2-enoate
CID 162959141
Methyl 6-methyl-2-oxo-2H-pyran-5-carboxylate
CID 539675
Ethyl 2-methyl-6-oxopyran-3-carboxylate
CID 44245108
ethyl (Z)-3-acetyloxy-3-cyclohepta-1,3,5-trien-1-ylprop-2-enoate
CID 11075797
3-[(2E,4E)-hexa-2,4-dienyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one
CID 101414654
11-angeloylsenkyunolide F
CID 11243195
1-O-ethyl 5-O-methyl (E,4E)-4-(methoxymethylidene)-2,3-dimethylpent-2-enedioate
CID 11032061
2H-Pyran-5-carboxylic acid, 2,2,6-trimethyl-, ethyl ester
CID 12069742

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl (E,4E)-4-(oxolan-2-ylidene)pent-2-enedioate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl (E,4E)-4-(oxolan-2-ylidene)pent-2-enedioate (CID 101382182) is 1-O-tert-butyl 5-O-methyl (E,4E)-4-(oxolan-2-ylidene)pent-2-enedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl (E,4E)-4-(oxolan-2-ylidene)pent-2-enedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl (E,4E)-4-(oxolan-2-ylidene)pent-2-enedioate is COC(=O)C(/C=C/C(=O)OC(C)(C)C)=C1\CCCO1.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl (E,4E)-4-(oxolan-2-ylidene)pent-2-enedioate?
The InChIKey is WOXJKDMTRVKIGK-ZDVGBALWSA-N. The full InChI is InChI=1S/C14H20O5/c1-14(2,3)19-12(15)8-7-10(13(16)17-4)11-6-5-9-18-11/h7-8H,5-6,9H2,1-4H3/b8-7+,11-10+.
What are the key properties of 1-O-tert-butyl 5-O-methyl (E,4E)-4-(oxolan-2-ylidene)pent-2-enedioate?
1-O-tert-butyl 5-O-methyl (E,4E)-4-(oxolan-2-ylidene)pent-2-enedioate has a molecular weight of 268.31 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl (E,4E)-4-(oxolan-2-ylidene)pent-2-enedioate is sourced from PubChem (CID 101382182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).