methyl (E)-3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate

C14H14O4 — CID 6025991

IUPACmethyl (E)-3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(/C=C/C(=O)OC)cc1
InChIInChI=1S/C14H14O4/c1-17-13(15)9-7-11-3-5-12(6-4-11)8-10-14(16)18-2/h3-10H,1-2H3/b9-7+,10-8+
InChIKeyIFNSXAJHSAPYLB-FIFLTTCUSA-N
MW246.26 g/mol
LogP2.06
Rot. Bonds4

About methyl (E)-3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate (PubChem CID 6025991) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl (E)-3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
PubChem CID6025991
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Namemethyl (E)-3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(/C=C/C(=O)OC)cc1
InChIInChI=1S/C14H14O4/c1-17-13(15)9-7-11-3-5-12(6-4-11)8-10-14(16)18-2/h3-10H,1-2H3/b9-7+,10-8+
InChIKeyIFNSXAJHSAPYLB-FIFLTTCUSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.06
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-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate (CID 6025991) is methyl (E)-3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(/C=C/C(=O)OC)cc1.
What is the InChIKey of methyl (E)-3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
The InChIKey is IFNSXAJHSAPYLB-FIFLTTCUSA-N. The full InChI is InChI=1S/C14H14O4/c1-17-13(15)9-7-11-3-5-12(6-4-11)8-10-14(16)18-2/h3-10H,1-2H3/b9-7+,10-8+.
What are the key properties of methyl (E)-3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate has a molecular weight of 246.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 6025991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).