methyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate

C15H20O4 — CID 10801558

IUPACmethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=C(/C=C/C(=O)OC)CCCC1
InChIInChI=1S/C15H20O4/c1-3-19-15(17)11-9-13-7-5-4-6-12(13)8-10-14(16)18-2/h8-11H,3-7H2,1-2H3/b10-8+,11-9+
InChIKeyMFMDFRQMKHXYRZ-GFULKKFKSA-N
MW264.32 g/mol
LogP2.71
Rot. Bonds5

About methyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate

methyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate (PubChem CID 10801558) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate
PubChem CID10801558
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=C(/C=C/C(=O)OC)CCCC1
InChIInChI=1S/C15H20O4/c1-3-19-15(17)11-9-13-7-5-4-6-12(13)8-10-14(16)18-2/h8-11H,3-7H2,1-2H3/b10-8+,11-9+
InChIKeyMFMDFRQMKHXYRZ-GFULKKFKSA-N
XLogP2.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate (CID 10801558) is methyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate is CCOC(=O)/C=C/C1=C(/C=C/C(=O)OC)CCCC1.
What is the InChIKey of methyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate?
The InChIKey is MFMDFRQMKHXYRZ-GFULKKFKSA-N. The full InChI is InChI=1S/C15H20O4/c1-3-19-15(17)11-9-13-7-5-4-6-12(13)8-10-14(16)18-2/h8-11H,3-7H2,1-2H3/b10-8+,11-9+.
What are the key properties of methyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate?
methyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate has a molecular weight of 264.32 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate is sourced from PubChem (CID 10801558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).