methyl (E)-3-[(5R)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C13H18O6 — CID 134837010

IUPACmethyl (E)-3-[(5R)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1OC(C)(C)O[C@@H]1/C=C/C(=O)OC
InChIInChI=1S/C13H18O6/c1-13(2)18-9(5-7-11(14)16-3)10(19-13)6-8-12(15)17-4/h5-10H,1-4H3/b7-5+,8-6+/t9-,10?/m1/s1
InChIKeyCMZOUPWUYOCRDR-ONXJYXDOSA-N
MW270.28 g/mol
LogP0.96
Rot. Bonds4

About methyl (E)-3-[(5R)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

methyl (E)-3-[(5R)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 134837010) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is methyl (E)-3-[(5R)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(5R)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID134837010
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namemethyl (E)-3-[(5R)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1OC(C)(C)O[C@@H]1/C=C/C(=O)OC
InChIInChI=1S/C13H18O6/c1-13(2)18-9(5-7-11(14)16-3)10(19-13)6-8-12(15)17-4/h5-10H,1-4H3/b7-5+,8-6+/t9-,10?/m1/s1
InChIKeyCMZOUPWUYOCRDR-ONXJYXDOSA-N
XLogP0.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.96
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(5R)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(5R)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 134837010) is methyl (E)-3-[(5R)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(5R)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(5R)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is COC(=O)/C=C/C1OC(C)(C)O[C@@H]1/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-[(5R)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is CMZOUPWUYOCRDR-ONXJYXDOSA-N. The full InChI is InChI=1S/C13H18O6/c1-13(2)18-9(5-7-11(14)16-3)10(19-13)6-8-12(15)17-4/h5-10H,1-4H3/b7-5+,8-6+/t9-,10?/m1/s1.
What are the key properties of methyl (E)-3-[(5R)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
methyl (E)-3-[(5R)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 270.28 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(5R)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 134837010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).