[5-(2-chloro-6-formyl-3,5-dihydroxy-4-methylphenyl)-4-oxopentyl] acetate

C15H17ClO6 — CID 11267463

IUPAC[5-(2-chloro-6-formyl-3,5-dihydroxy-4-methylphenyl)-4-oxopentyl] acetate
SMILESCC(=O)OCCCC(=O)Cc1c(Cl)c(O)c(C)c(O)c1C=O
InChIInChI=1S/C15H17ClO6/c1-8-14(20)12(7-17)11(13(16)15(8)21)6-10(19)4-3-5-22-9(2)18/h7,20-21H,3-6H2,1-2H3
InChIKeyVRSUMTZVGJUVLC-UHFFFAOYSA-N
MW328.75 g/mol
LogP2.33
Rot. Bonds7

About [5-(2-chloro-6-formyl-3,5-dihydroxy-4-methylphenyl)-4-oxopentyl] acetate

[5-(2-chloro-6-formyl-3,5-dihydroxy-4-methylphenyl)-4-oxopentyl] acetate (PubChem CID 11267463) has the molecular formula C15H17ClO6 and a molecular weight of 328.75 g/mol. Its IUPAC name is [5-(2-chloro-6-formyl-3,5-dihydroxy-4-methylphenyl)-4-oxopentyl] acetate.

Molecular Properties

Compound Name[5-(2-chloro-6-formyl-3,5-dihydroxy-4-methylphenyl)-4-oxopentyl] acetate
PubChem CID11267463
Molecular FormulaC15H17ClO6
Molecular Weight328.75 g/mol
Exact Mass328.07
IUPAC Name[5-(2-chloro-6-formyl-3,5-dihydroxy-4-methylphenyl)-4-oxopentyl] acetate
SMILESCC(=O)OCCCC(=O)Cc1c(Cl)c(O)c(C)c(O)c1C=O
InChIInChI=1S/C15H17ClO6/c1-8-14(20)12(7-17)11(13(16)15(8)21)6-10(19)4-3-5-22-9(2)18/h7,20-21H,3-6H2,1-2H3
InChIKeyVRSUMTZVGJUVLC-UHFFFAOYSA-N
XLogP2.33
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(2-chloro-6-formyl-3,5-dihydroxy-4-methylphenyl)-4-oxopentyl] acetate?
The IUPAC name of [5-(2-chloro-6-formyl-3,5-dihydroxy-4-methylphenyl)-4-oxopentyl] acetate (CID 11267463) is [5-(2-chloro-6-formyl-3,5-dihydroxy-4-methylphenyl)-4-oxopentyl] acetate.
What is the SMILES notation for [5-(2-chloro-6-formyl-3,5-dihydroxy-4-methylphenyl)-4-oxopentyl] acetate?
The canonical SMILES for [5-(2-chloro-6-formyl-3,5-dihydroxy-4-methylphenyl)-4-oxopentyl] acetate is CC(=O)OCCCC(=O)Cc1c(Cl)c(O)c(C)c(O)c1C=O.
What is the InChIKey of [5-(2-chloro-6-formyl-3,5-dihydroxy-4-methylphenyl)-4-oxopentyl] acetate?
The InChIKey is VRSUMTZVGJUVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO6/c1-8-14(20)12(7-17)11(13(16)15(8)21)6-10(19)4-3-5-22-9(2)18/h7,20-21H,3-6H2,1-2H3.
What are the key properties of [5-(2-chloro-6-formyl-3,5-dihydroxy-4-methylphenyl)-4-oxopentyl] acetate?
[5-(2-chloro-6-formyl-3,5-dihydroxy-4-methylphenyl)-4-oxopentyl] acetate has a molecular weight of 328.75 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chloro-6-formyl-3,5-dihydroxy-4-methylphenyl)-4-oxopentyl] acetate is sourced from PubChem (CID 11267463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).