(E)-1-[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]hex-4-en-1-one

C14H18O4 — CID 11507074

IUPAC(E)-1-[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]hex-4-en-1-one
SMILESC/C=C/CCC(=O)c1cc(CO)c(OC)cc1O
InChIInChI=1S/C14H18O4/c1-3-4-5-6-12(16)11-7-10(9-15)14(18-2)8-13(11)17/h3-4,7-8,15,17H,5-6,9H2,1-2H3/b4-3+
InChIKeyZIDISXJXSVFYAG-ONEGZZNKSA-N
MW250.29 g/mol
LogP2.43
Rot. Bonds6

About (E)-1-[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]hex-4-en-1-one

(E)-1-[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]hex-4-en-1-one (PubChem CID 11507074) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]hex-4-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]hex-4-en-1-one
PubChem CID11507074
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(E)-1-[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]hex-4-en-1-one
SMILESC/C=C/CCC(=O)c1cc(CO)c(OC)cc1O
InChIInChI=1S/C14H18O4/c1-3-4-5-6-12(16)11-7-10(9-15)14(18-2)8-13(11)17/h3-4,7-8,15,17H,5-6,9H2,1-2H3/b4-3+
InChIKeyZIDISXJXSVFYAG-ONEGZZNKSA-N
XLogP2.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]hex-4-en-1-one?
The IUPAC name of (E)-1-[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]hex-4-en-1-one (CID 11507074) is (E)-1-[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]hex-4-en-1-one.
What is the SMILES notation for (E)-1-[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]hex-4-en-1-one?
The canonical SMILES for (E)-1-[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]hex-4-en-1-one is C/C=C/CCC(=O)c1cc(CO)c(OC)cc1O.
What is the InChIKey of (E)-1-[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]hex-4-en-1-one?
The InChIKey is ZIDISXJXSVFYAG-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-4-5-6-12(16)11-7-10(9-15)14(18-2)8-13(11)17/h3-4,7-8,15,17H,5-6,9H2,1-2H3/b4-3+.
What are the key properties of (E)-1-[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]hex-4-en-1-one?
(E)-1-[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]hex-4-en-1-one has a molecular weight of 250.29 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]hex-4-en-1-one is sourced from PubChem (CID 11507074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).