1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one

C17H26O5 — CID 14873632

IUPAC1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one
SMILESCCCCCCCC(=O)c1c(O)cc(OC)c(OC)c1OC
InChIInChI=1S/C17H26O5/c1-5-6-7-8-9-10-12(18)15-13(19)11-14(20-2)16(21-3)17(15)22-4/h11,19H,5-10H2,1-4H3
InChIKeyUZIAIFCNLDYZEU-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.96
Rot. Bonds10

About 1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one

1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one (PubChem CID 14873632) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is 1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one.

Molecular Properties

Compound Name1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one
PubChem CID14873632
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one
SMILESCCCCCCCC(=O)c1c(O)cc(OC)c(OC)c1OC
InChIInChI=1S/C17H26O5/c1-5-6-7-8-9-10-12(18)15-13(19)11-14(20-2)16(21-3)17(15)22-4/h11,19H,5-10H2,1-4H3
InChIKeyUZIAIFCNLDYZEU-UHFFFAOYSA-N
XLogP3.96
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one
CID 171120738
1-(2,4,6-trimethoxyphenyl)dodecan-1-one
CID 11617254
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
CID 44571474
1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one
CID 14873626
1-(2,6-dihydroxy-4-methoxyphenyl)pentan-1-one
CID 71367224
1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)octan-1-one
CID 42600341
1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one
CID 613973
butyl 2-(2,3,4-trimethoxy-6-octanoylphenyl)acetate
CID 153405800
(E)-1-(2,4-dihydroxy-6-methoxyphenyl)octadec-13-ene-1,15-dione
CID 171120732

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one?
The IUPAC name of 1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one (CID 14873632) is 1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one.
What is the SMILES notation for 1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one?
The canonical SMILES for 1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one is CCCCCCCC(=O)c1c(O)cc(OC)c(OC)c1OC.
What is the InChIKey of 1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one?
The InChIKey is UZIAIFCNLDYZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-5-6-7-8-9-10-12(18)15-13(19)11-14(20-2)16(21-3)17(15)22-4/h11,19H,5-10H2,1-4H3.
What are the key properties of 1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one?
1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one has a molecular weight of 310.39 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one is sourced from PubChem (CID 14873632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).