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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]ethanone
CID 23246210
1,3-dimethoxy-2-methyl-5-(2-methyloctan-2-yl)benzene;2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 158539541
4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]cyclohex-3-en-1-one
CID 58803986
2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride
CID 54418079
2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;2,6-dimethoxyphenol;methane;methanesulfonic acid;2-methyloctan-2-ol
CID 159353150
1-[4-(8-bromo-2-methyloctan-2-yl)-2-methoxy-6-prop-2-enoxyphenyl]ethanone
CID 23246211
5-(2-methylheptan-2-yl)benzene-1,3-diol
CID 12713057
2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-3,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
CID 67205252
[(2R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidenecyclohexyl] acetate
CID 66937738
[(2R)-3,3-dimethylundecan-2-yl] 4-acetyl-2,3,6-trimethoxybenzoate
CID 162959801
2,6-diethyl-4-(2-methylheptan-2-yl)phenol
CID 91497422
2,6-dimethoxybenzene-1,4-dicarbonyl chloride
CID 54570871

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).