ethyl 6-(3-methoxyphenyl)-4-oxohex-5-enoate

C15H18O4 — CID 175343436

IUPACethyl 6-(3-methoxyphenyl)-4-oxohex-5-enoate
SMILESCCOC(=O)CCC(=O)C=Cc1cccc(OC)c1
InChIInChI=1S/C15H18O4/c1-3-19-15(17)10-9-13(16)8-7-12-5-4-6-14(11-12)18-2/h4-8,11H,3,9-10H2,1-2H3
InChIKeyLNTRXFPLCXEDMS-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.62
Rot. Bonds7

About ethyl 6-(3-methoxyphenyl)-4-oxohex-5-enoate

ethyl 6-(3-methoxyphenyl)-4-oxohex-5-enoate (PubChem CID 175343436) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl 6-(3-methoxyphenyl)-4-oxohex-5-enoate.

Molecular Properties

Compound Nameethyl 6-(3-methoxyphenyl)-4-oxohex-5-enoate
PubChem CID175343436
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Nameethyl 6-(3-methoxyphenyl)-4-oxohex-5-enoate
SMILESCCOC(=O)CCC(=O)C=Cc1cccc(OC)c1
InChIInChI=1S/C15H18O4/c1-3-19-15(17)10-9-13(16)8-7-12-5-4-6-14(11-12)18-2/h4-8,11H,3,9-10H2,1-2H3
InChIKeyLNTRXFPLCXEDMS-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.62
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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Related Compounds

ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
(Z)-N,N-diethyl-3-(3-methoxyphenyl)prop-2-enamide
CID 97304942
ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
CID 104503715
(E)-N-(2-aminoethyl)-N-ethyl-3-(3-methoxyphenyl)prop-2-enamide
CID 82354408
(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
CID 93043949
(E)-1-(4-ethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5346015
[2-(dimethylamino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 5238493
3-(3-ethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 75890323
(E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one
CID 5388509
N-(diaminomethylidene)-3-(3-methoxyphenyl)prop-2-enamide
CID 69436299
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 135304981
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-methoxyphenyl)-4-oxohex-5-enoate?
The IUPAC name of ethyl 6-(3-methoxyphenyl)-4-oxohex-5-enoate (CID 175343436) is ethyl 6-(3-methoxyphenyl)-4-oxohex-5-enoate.
What is the SMILES notation for ethyl 6-(3-methoxyphenyl)-4-oxohex-5-enoate?
The canonical SMILES for ethyl 6-(3-methoxyphenyl)-4-oxohex-5-enoate is CCOC(=O)CCC(=O)C=Cc1cccc(OC)c1.
What is the InChIKey of ethyl 6-(3-methoxyphenyl)-4-oxohex-5-enoate?
The InChIKey is LNTRXFPLCXEDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-3-19-15(17)10-9-13(16)8-7-12-5-4-6-14(11-12)18-2/h4-8,11H,3,9-10H2,1-2H3.
What are the key properties of ethyl 6-(3-methoxyphenyl)-4-oxohex-5-enoate?
ethyl 6-(3-methoxyphenyl)-4-oxohex-5-enoate has a molecular weight of 262.31 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-methoxyphenyl)-4-oxohex-5-enoate is sourced from PubChem (CID 175343436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).