4-methoxy-3-pentan-3-yloxybenzoyl chloride

C13H17ClO3 — CID 21187835

IUPAC4-methoxy-3-pentan-3-yloxybenzoyl chloride
SMILESCCC(CC)Oc1cc(C(=O)Cl)ccc1OC
InChIInChI=1S/C13H17ClO3/c1-4-10(5-2)17-12-8-9(13(14)15)6-7-11(12)16-3/h6-8,10H,4-5H2,1-3H3
InChIKeyXISOCFWCHVZUEB-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.64
Rot. Bonds6

About 4-methoxy-3-pentan-3-yloxybenzoyl chloride

4-methoxy-3-pentan-3-yloxybenzoyl chloride (PubChem CID 21187835) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 4-methoxy-3-pentan-3-yloxybenzoyl chloride.

Molecular Properties

Compound Name4-methoxy-3-pentan-3-yloxybenzoyl chloride
PubChem CID21187835
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name4-methoxy-3-pentan-3-yloxybenzoyl chloride
SMILESCCC(CC)Oc1cc(C(=O)Cl)ccc1OC
InChIInChI=1S/C13H17ClO3/c1-4-10(5-2)17-12-8-9(13(14)15)6-7-11(12)16-3/h6-8,10H,4-5H2,1-3H3
InChIKeyXISOCFWCHVZUEB-UHFFFAOYSA-N
XLogP3.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxy-3-pentan-3-yloxyphenyl)ethanone
CID 68617560
1-methoxy-4-methyl-2-pentan-3-yloxybenzene;propan-2-one
CID 144508137
3-butoxy-4-methoxybenzoyl chloride
CID 15733507
butan-1-amine;3,4-dimethoxybenzoyl chloride
CID 159626817
(5-carbonochloridoyl-2-methoxyphenyl) acetate
CID 18536926
methane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride
CID 157266381
1-[4-(1-chloropropoxy)-3-methoxyphenyl]ethanone
CID 22015651
3-[tert-butyl(dimethyl)silyl]oxy-4-methoxybenzoyl chloride
CID 10979521
2-chloro-1-(4-fluoro-3-methoxyphenyl)butan-1-one
CID 146006827
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride
CID 141177100
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-pentan-3-yloxybenzoyl chloride?
The IUPAC name of 4-methoxy-3-pentan-3-yloxybenzoyl chloride (CID 21187835) is 4-methoxy-3-pentan-3-yloxybenzoyl chloride.
What is the SMILES notation for 4-methoxy-3-pentan-3-yloxybenzoyl chloride?
The canonical SMILES for 4-methoxy-3-pentan-3-yloxybenzoyl chloride is CCC(CC)Oc1cc(C(=O)Cl)ccc1OC.
What is the InChIKey of 4-methoxy-3-pentan-3-yloxybenzoyl chloride?
The InChIKey is XISOCFWCHVZUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-4-10(5-2)17-12-8-9(13(14)15)6-7-11(12)16-3/h6-8,10H,4-5H2,1-3H3.
What are the key properties of 4-methoxy-3-pentan-3-yloxybenzoyl chloride?
4-methoxy-3-pentan-3-yloxybenzoyl chloride has a molecular weight of 256.73 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-pentan-3-yloxybenzoyl chloride is sourced from PubChem (CID 21187835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).