ethane;3-(methoxymethyl)-4-methylbenzoyl chloride

C14H23ClO2 — CID 143136390

IUPACethane;3-(methoxymethyl)-4-methylbenzoyl chloride
SMILESCC.CC.COCc1cc(C(=O)Cl)ccc1C
InChIInChI=1S/C10H11ClO2.2C2H6/c1-7-3-4-8(10(11)12)5-9(7)6-13-2;2*1-2/h3-5H,6H2,1-2H3;2*1-2H3
InChIKeyHFXQMGNJNOFCGR-UHFFFAOYSA-N
MW258.79 g/mol
LogP4.57
Rot. Bonds3

About ethane;3-(methoxymethyl)-4-methylbenzoyl chloride

ethane;3-(methoxymethyl)-4-methylbenzoyl chloride (PubChem CID 143136390) has the molecular formula C14H23ClO2 and a molecular weight of 258.79 g/mol. Its IUPAC name is ethane;3-(methoxymethyl)-4-methylbenzoyl chloride.

Molecular Properties

Compound Nameethane;3-(methoxymethyl)-4-methylbenzoyl chloride
PubChem CID143136390
Molecular FormulaC14H23ClO2
Molecular Weight258.79 g/mol
Exact Mass258.14
IUPAC Nameethane;3-(methoxymethyl)-4-methylbenzoyl chloride
SMILESCC.CC.COCc1cc(C(=O)Cl)ccc1C
InChIInChI=1S/C10H11ClO2.2C2H6/c1-7-3-4-8(10(11)12)5-9(7)6-13-2;2*1-2/h3-5H,6H2,1-2H3;2*1-2H3
InChIKeyHFXQMGNJNOFCGR-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.79
LogP ≤ 54.57
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

ethane;2-(methoxymethyl)-1,4-dimethylbenzene
CID 143876448
3,4-dimethylbenzoyl chloride;methane
CID 155746404
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
dimethyl 2-(methoxymethyl)benzene-1,4-dicarboxylate
CID 11390757
methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
CID 59212520
ethane;methyl 4-cyano-3-(methoxymethyl)benzoate
CID 144882044
methyl 4-bromo-3-(methoxymethyl)benzoate
CID 58554220
2-ethylbenzene-1,4-dicarbonyl chloride
CID 19915511
3-formyl-4-methylbenzoyl chloride
CID 162361859
4-bromo-3-(methoxymethyl)benzoic acid
CID 19771229
ethane;methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate
CID 142860304
methyl 4-methyl-3-pentylbenzoate
CID 142303739

Frequently Asked Questions

What is the IUPAC name of ethane;3-(methoxymethyl)-4-methylbenzoyl chloride?
The IUPAC name of ethane;3-(methoxymethyl)-4-methylbenzoyl chloride (CID 143136390) is ethane;3-(methoxymethyl)-4-methylbenzoyl chloride.
What is the SMILES notation for ethane;3-(methoxymethyl)-4-methylbenzoyl chloride?
The canonical SMILES for ethane;3-(methoxymethyl)-4-methylbenzoyl chloride is CC.CC.COCc1cc(C(=O)Cl)ccc1C.
What is the InChIKey of ethane;3-(methoxymethyl)-4-methylbenzoyl chloride?
The InChIKey is HFXQMGNJNOFCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2.2C2H6/c1-7-3-4-8(10(11)12)5-9(7)6-13-2;2*1-2/h3-5H,6H2,1-2H3;2*1-2H3.
What are the key properties of ethane;3-(methoxymethyl)-4-methylbenzoyl chloride?
ethane;3-(methoxymethyl)-4-methylbenzoyl chloride has a molecular weight of 258.79 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(methoxymethyl)-4-methylbenzoyl chloride is sourced from PubChem (CID 143136390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).