(E)-6,6-dihydroxy-1-(4-methoxyphenyl)hex-2-en-1-one

C13H16O4 — CID 141330437

IUPAC(E)-6,6-dihydroxy-1-(4-methoxyphenyl)hex-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/CCC(O)O)cc1
InChIInChI=1S/C13H16O4/c1-17-11-8-6-10(7-9-11)12(14)4-2-3-5-13(15)16/h2,4,6-9,13,15-16H,3,5H2,1H3/b4-2+
InChIKeyYQVHPNHFHWQGDI-DUXPYHPUSA-N
MW236.27 g/mol
LogP1.52
Rot. Bonds6

About (E)-6,6-dihydroxy-1-(4-methoxyphenyl)hex-2-en-1-one

(E)-6,6-dihydroxy-1-(4-methoxyphenyl)hex-2-en-1-one (PubChem CID 141330437) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (E)-6,6-dihydroxy-1-(4-methoxyphenyl)hex-2-en-1-one.

Molecular Properties

Compound Name(E)-6,6-dihydroxy-1-(4-methoxyphenyl)hex-2-en-1-one
PubChem CID141330437
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(E)-6,6-dihydroxy-1-(4-methoxyphenyl)hex-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/CCC(O)O)cc1
InChIInChI=1S/C13H16O4/c1-17-11-8-6-10(7-9-11)12(14)4-2-3-5-13(15)16/h2,4,6-9,13,15-16H,3,5H2,1H3/b4-2+
InChIKeyYQVHPNHFHWQGDI-DUXPYHPUSA-N
XLogP1.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-methoxyphenyl)-9-phenylnon-2-en-1-one
CID 10734633
3-chloro-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27468
1-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 2825443
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
1-(4-methoxyphenyl)-3-(methylamino)prop-2-en-1-one
CID 135086544
(E,3R)-7-(4-methoxyphenyl)-7-oxo-3-phenylhept-5-enal
CID 134950945
triethyl-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]azanium chloride
CID 72737997
(E)-1-[4-(difluoromethoxy)phenyl]hept-2-en-1-one
CID 19542948
6,6-diethoxy-1-phenylhex-2-en-1-one
CID 154199193
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one
CID 135039822
3-(5-chlorothiophen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 2797563

Frequently Asked Questions

What is the IUPAC name of (E)-6,6-dihydroxy-1-(4-methoxyphenyl)hex-2-en-1-one?
The IUPAC name of (E)-6,6-dihydroxy-1-(4-methoxyphenyl)hex-2-en-1-one (CID 141330437) is (E)-6,6-dihydroxy-1-(4-methoxyphenyl)hex-2-en-1-one.
What is the SMILES notation for (E)-6,6-dihydroxy-1-(4-methoxyphenyl)hex-2-en-1-one?
The canonical SMILES for (E)-6,6-dihydroxy-1-(4-methoxyphenyl)hex-2-en-1-one is COc1ccc(C(=O)/C=C/CCC(O)O)cc1.
What is the InChIKey of (E)-6,6-dihydroxy-1-(4-methoxyphenyl)hex-2-en-1-one?
The InChIKey is YQVHPNHFHWQGDI-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H16O4/c1-17-11-8-6-10(7-9-11)12(14)4-2-3-5-13(15)16/h2,4,6-9,13,15-16H,3,5H2,1H3/b4-2+.
What are the key properties of (E)-6,6-dihydroxy-1-(4-methoxyphenyl)hex-2-en-1-one?
(E)-6,6-dihydroxy-1-(4-methoxyphenyl)hex-2-en-1-one has a molecular weight of 236.27 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,6-dihydroxy-1-(4-methoxyphenyl)hex-2-en-1-one is sourced from PubChem (CID 141330437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).