(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one

C15H20O4 — CID 14723786

IUPAC(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
SMILESCCCC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C15H20O4/c1-5-6-12(16)8-7-11-9-13(17-2)15(19-4)14(10-11)18-3/h7-10H,5-6H2,1-4H3/b8-7+
InChIKeyGDHPMPRYJVAESO-BQYQJAHWSA-N
MW264.32 g/mol
LogP3.09
Rot. Bonds7

About (E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one

(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one (PubChem CID 14723786) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
PubChem CID14723786
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
SMILESCCCC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C15H20O4/c1-5-6-12(16)8-7-11-9-13(17-2)15(19-4)14(10-11)18-3/h7-10H,5-6H2,1-4H3/b8-7+
InChIKeyGDHPMPRYJVAESO-BQYQJAHWSA-N
XLogP3.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.09
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

(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 118722821
(E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
CID 11511540
(E)-6-[4-[(E)-4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enyl]-1,4-diazepan-1-yl]-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 71502335
1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 173037255
prop-2-enyl 3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enoate
CID 54062687
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(1E,6E)-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 10200979
methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate
CID 71350536
N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
ethyl 3-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]pyrazine-2-carboxylate;hydrochloride
CID 175256072
(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 137360965

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one?
The IUPAC name of (E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one (CID 14723786) is (E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one.
What is the SMILES notation for (E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one?
The canonical SMILES for (E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one is CCCC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one?
The InChIKey is GDHPMPRYJVAESO-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H20O4/c1-5-6-12(16)8-7-11-9-13(17-2)15(19-4)14(10-11)18-3/h7-10H,5-6H2,1-4H3/b8-7+.
What are the key properties of (E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one?
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one has a molecular weight of 264.32 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one is sourced from PubChem (CID 14723786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).