dimethyl 2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate

C14H22O6 — CID 13403279

IUPACdimethyl 2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/COC1CCCCO1)C(=O)OC
InChIInChI=1S/C14H22O6/c1-17-13(15)11(14(16)18-2)7-3-5-9-19-12-8-4-6-10-20-12/h3,5,11-12H,4,6-10H2,1-2H3/b5-3+
InChIKeyFKTVTANFCPMMFS-HWKANZROSA-N
MW286.32 g/mol
LogP1.44
Rot. Bonds7

About dimethyl 2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate

dimethyl 2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate (PubChem CID 13403279) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate
PubChem CID13403279
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namedimethyl 2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/COC1CCCCO1)C(=O)OC
InChIInChI=1S/C14H22O6/c1-17-13(15)11(14(16)18-2)7-3-5-9-19-12-8-4-6-10-20-12/h3,5,11-12H,4,6-10H2,1-2H3/b5-3+
InChIKeyFKTVTANFCPMMFS-HWKANZROSA-N
XLogP1.44
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-6-(oxan-2-yloxy)hex-4-enoate
CID 13860243
dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate
CID 16656103
methyl (Z)-6-(oxan-2-yloxy)hex-4-enoate
CID 11310730
methyl (4E,8E)-2-acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
CID 22847467
Diethyl 2-[2-(5-but-1-enyl-1,3-dioxan-2-yl)ethyl]propanedioate
CID 53872566
Methyl 2-acetyl-5,9-dimethyl-10-(2-tetrahydropyranyl)oxy-4,8-decadienate
CID 54106368
methyl (4Z,7Z,10Z)-12-(oxan-2-yloxy)dodeca-4,7,10-trienoate
CID 59265201
Ethyl 2-acetyl-5,6-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
CID 67893551
2-Acetyl-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoic acid
CID 67941554
2-[(Z)-4-(oxan-2-yloxy)but-2-enyl]propanedioic acid
CID 69590285
2-[4-(Oxan-2-yloxy)but-2-enyl]propanedioic acid
CID 69590287
diethyl (E)-[2-(5-but-1-enyl-1,3-dioxan-2-yl)-ethyl]-malonate
CID 70188239

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate (CID 13403279) is dimethyl 2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate is COC(=O)C(C/C=C/COC1CCCCO1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate?
The InChIKey is FKTVTANFCPMMFS-HWKANZROSA-N. The full InChI is InChI=1S/C14H22O6/c1-17-13(15)11(14(16)18-2)7-3-5-9-19-12-8-4-6-10-20-12/h3,5,11-12H,4,6-10H2,1-2H3/b5-3+.
What are the key properties of dimethyl 2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate?
dimethyl 2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate has a molecular weight of 286.32 g/mol, XLogP of 1.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate is sourced from PubChem (CID 13403279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).