3-(2-methylpropoxy)benzoyl chloride

C11H13ClO2 — CID 4772728

IUPAC3-(2-methylpropoxy)benzoyl chloride
SMILESCC(C)COc1cccc(C(=O)Cl)c1
InChIInChI=1S/C11H13ClO2/c1-8(2)7-14-10-5-3-4-9(6-10)11(12)13/h3-6,8H,7H2,1-2H3
InChIKeyMZEIEHVQQRRKNM-UHFFFAOYSA-N
MW212.68 g/mol
LogP3.10
Rot. Bonds4

About 3-(2-methylpropoxy)benzoyl chloride

3-(2-methylpropoxy)benzoyl chloride (PubChem CID 4772728) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 3-(2-methylpropoxy)benzoyl chloride.

Molecular Properties

Compound Name3-(2-methylpropoxy)benzoyl chloride
PubChem CID4772728
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name3-(2-methylpropoxy)benzoyl chloride
SMILESCC(C)COc1cccc(C(=O)Cl)c1
InChIInChI=1S/C11H13ClO2/c1-8(2)7-14-10-5-3-4-9(6-10)11(12)13/h3-6,8H,7H2,1-2H3
InChIKeyMZEIEHVQQRRKNM-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-carbonochloridoylphenoxy)ethoxy]benzoyl chloride
CID 101056667
3-(bromomethoxy)benzoyl chloride
CID 174361316
N-[(2S)-2-hydroxypropyl]-3-(2-methylpropoxy)benzamide
CID 83030958
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(2-methylpropoxy)benzamide
CID 107845536
N'-hydroxy-3-(2-methylpropoxy)benzenecarboximidamide
CID 24698660
N-(3-hydroxy-2-methylpropyl)-3-(2-methylpropoxy)benzamide
CID 65037333
(2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid
CID 61136776
N-(2-amino-2-oxoethoxy)-3-(2-methylpropoxy)benzamide
CID 112551104
3-(2,2,2-trifluoroethoxy)benzoyl chloride
CID 95928099
1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 23399142
N-[(3-hydroxycyclobutyl)methyl]-3-(2-methylpropoxy)benzamide
CID 66007075
N-(2-adamantyl)-3-(2-methylpropoxy)benzamide
CID 893118

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)benzoyl chloride?
The IUPAC name of 3-(2-methylpropoxy)benzoyl chloride (CID 4772728) is 3-(2-methylpropoxy)benzoyl chloride.
What is the SMILES notation for 3-(2-methylpropoxy)benzoyl chloride?
The canonical SMILES for 3-(2-methylpropoxy)benzoyl chloride is CC(C)COc1cccc(C(=O)Cl)c1.
What is the InChIKey of 3-(2-methylpropoxy)benzoyl chloride?
The InChIKey is MZEIEHVQQRRKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-8(2)7-14-10-5-3-4-9(6-10)11(12)13/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-(2-methylpropoxy)benzoyl chloride?
3-(2-methylpropoxy)benzoyl chloride has a molecular weight of 212.68 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)benzoyl chloride is sourced from PubChem (CID 4772728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).