2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride

C18H27ClO3 — CID 170928722

IUPAC2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride
SMILESCCCCCCC(C)(C)c1cc(OC)c(C(=O)Cl)c(OC)c1
InChIInChI=1S/C18H27ClO3/c1-6-7-8-9-10-18(2,3)13-11-14(21-4)16(17(19)20)15(12-13)22-5/h11-12H,6-10H2,1-5H3
InChIKeyKBZNYICTPLTDEN-UHFFFAOYSA-N
MW326.86 g/mol
LogP5.33
Rot. Bonds9

About 2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride

2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride (PubChem CID 170928722) has the molecular formula C18H27ClO3 and a molecular weight of 326.86 g/mol. Its IUPAC name is 2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride.

Molecular Properties

Compound Name2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride
PubChem CID170928722
Molecular FormulaC18H27ClO3
Molecular Weight326.86 g/mol
Exact Mass326.16
IUPAC Name2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride
SMILESCCCCCCC(C)(C)c1cc(OC)c(C(=O)Cl)c(OC)c1
InChIInChI=1S/C18H27ClO3/c1-6-7-8-9-10-18(2,3)13-11-14(21-4)16(17(19)20)15(12-13)22-5/h11-12H,6-10H2,1-5H3
InChIKeyKBZNYICTPLTDEN-UHFFFAOYSA-N
XLogP5.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.86
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride?
The IUPAC name of 2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride (CID 170928722) is 2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride.
What is the SMILES notation for 2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride?
The canonical SMILES for 2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride is CCCCCCC(C)(C)c1cc(OC)c(C(=O)Cl)c(OC)c1.
What is the InChIKey of 2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride?
The InChIKey is KBZNYICTPLTDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClO3/c1-6-7-8-9-10-18(2,3)13-11-14(21-4)16(17(19)20)15(12-13)22-5/h11-12H,6-10H2,1-5H3.
What are the key properties of 2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride?
2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride has a molecular weight of 326.86 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride is sourced from PubChem (CID 170928722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).