1-(3,4-dimethoxyphenyl)-5-hydroxydodecan-3-one

C20H32O4 — CID 86217089

IUPAC1-(3,4-dimethoxyphenyl)-5-hydroxydodecan-3-one
SMILESCCCCCCCC(O)CC(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H32O4/c1-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23-2)20(14-16)24-3/h11,13-14,17,21H,4-10,12,15H2,1-3H3
InChIKeyIKXQNPSOQKPFAU-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.32
Rot. Bonds13

About 1-(3,4-dimethoxyphenyl)-5-hydroxydodecan-3-one

1-(3,4-dimethoxyphenyl)-5-hydroxydodecan-3-one (PubChem CID 86217089) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-5-hydroxydodecan-3-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-5-hydroxydodecan-3-one
PubChem CID86217089
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name1-(3,4-dimethoxyphenyl)-5-hydroxydodecan-3-one
SMILESCCCCCCCC(O)CC(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H32O4/c1-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23-2)20(14-16)24-3/h11,13-14,17,21H,4-10,12,15H2,1-3H3
InChIKeyIKXQNPSOQKPFAU-UHFFFAOYSA-N
XLogP4.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-5-hydroxydodecan-3-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-5-hydroxydodecan-3-one (CID 86217089) is 1-(3,4-dimethoxyphenyl)-5-hydroxydodecan-3-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-5-hydroxydodecan-3-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-5-hydroxydodecan-3-one is CCCCCCCC(O)CC(=O)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-5-hydroxydodecan-3-one?
The InChIKey is IKXQNPSOQKPFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23-2)20(14-16)24-3/h11,13-14,17,21H,4-10,12,15H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-5-hydroxydodecan-3-one?
1-(3,4-dimethoxyphenyl)-5-hydroxydodecan-3-one has a molecular weight of 336.47 g/mol, XLogP of 4.32, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-5-hydroxydodecan-3-one is sourced from PubChem (CID 86217089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).