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

C20H30O8 — CID 10340806

IUPACdimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C\COC(C)=O)(C/C=C/COC1CCCCO1)C(=O)OC
InChIInChI=1S/C20H30O8/c1-16(21)26-13-8-5-11-20(18(22)24-2,19(23)25-3)12-6-9-15-28-17-10-4-7-14-27-17/h5-6,8-9,17H,4,7,10-15H2,1-3H3/b8-5-,9-6+
InChIKeyAZIDVPKBVDPCLN-LDFAFZTOSA-N
MW398.45 g/mol
LogP2.32
Rot. Bonds11

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

dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate (PubChem CID 10340806) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate
PubChem CID10340806
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Namedimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C\COC(C)=O)(C/C=C/COC1CCCCO1)C(=O)OC
InChIInChI=1S/C20H30O8/c1-16(21)26-13-8-5-11-20(18(22)24-2,19(23)25-3)12-6-9-15-28-17-10-4-7-14-27-17/h5-6,8-9,17H,4,7,10-15H2,1-3H3/b8-5-,9-6+
InChIKeyAZIDVPKBVDPCLN-LDFAFZTOSA-N
XLogP2.32
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate (CID 10340806) is dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate is COC(=O)C(C/C=C\COC(C)=O)(C/C=C/COC1CCCCO1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate?
The InChIKey is AZIDVPKBVDPCLN-LDFAFZTOSA-N. The full InChI is InChI=1S/C20H30O8/c1-16(21)26-13-8-5-11-20(18(22)24-2,19(23)25-3)12-6-9-15-28-17-10-4-7-14-27-17/h5-6,8-9,17H,4,7,10-15H2,1-3H3/b8-5-,9-6+.
What are the key properties of dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate?
dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate has a molecular weight of 398.45 g/mol, XLogP of 2.32, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate is sourced from PubChem (CID 10340806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).