ethane;3-methoxy-2,4,6-trimethylbenzoyl chloride

C17H31ClO2 — CID 142212936

IUPACethane;3-methoxy-2,4,6-trimethylbenzoyl chloride
SMILESCC.CC.CC.COc1c(C)cc(C)c(C(=O)Cl)c1C
InChIInChI=1S/C11H13ClO2.3C2H6/c1-6-5-7(2)10(14-4)8(3)9(6)11(12)13;3*1-2/h5H,1-4H3;3*1-2H3
InChIKeyHMCVTAMJEARLKM-UHFFFAOYSA-N
MW302.89 g/mol
LogP6.08
Rot. Bonds2

About ethane;3-methoxy-2,4,6-trimethylbenzoyl chloride

ethane;3-methoxy-2,4,6-trimethylbenzoyl chloride (PubChem CID 142212936) has the molecular formula C17H31ClO2 and a molecular weight of 302.89 g/mol. Its IUPAC name is ethane;3-methoxy-2,4,6-trimethylbenzoyl chloride.

Molecular Properties

Compound Nameethane;3-methoxy-2,4,6-trimethylbenzoyl chloride
PubChem CID142212936
Molecular FormulaC17H31ClO2
Molecular Weight302.89 g/mol
Exact Mass302.20
IUPAC Nameethane;3-methoxy-2,4,6-trimethylbenzoyl chloride
SMILESCC.CC.CC.COc1c(C)cc(C)c(C(=O)Cl)c1C
InChIInChI=1S/C11H13ClO2.3C2H6/c1-6-5-7(2)10(14-4)8(3)9(6)11(12)13;3*1-2/h5H,1-4H3;3*1-2H3
InChIKeyHMCVTAMJEARLKM-UHFFFAOYSA-N
XLogP6.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.89
LogP ≤ 56.08
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

2-methoxy-3,4,6-trimethylbenzoyl chloride
CID 116924656
4-methoxy-2,3,5-trimethylbenzoyl chloride
CID 116924645
4-methoxy-2,6-dimethylbenzoyl chloride
CID 12624144
2,4-diiodo-3-methoxy-6-methylbenzoyl chloride
CID 163968240
(2,6-dimethoxy-3,5-dimethylphenyl)-phosphanylmethanone
CID 159041821
2-bromo-4-methoxy-6-methylbenzoyl chloride
CID 171004487
1,3-dimethylnaphthalene-2-carbonyl chloride
CID 54124479
2,4,6-triiodo-3-methoxy-5-methylbenzoyl chloride
CID 18439224
2,3,6-trimethylbenzoyl chloride
CID 20662008
3-(4-methoxy-2,3,5-trimethylphenyl)-3-methylbutan-2-one
CID 82290788
3-bromo-6-methoxy-2,4-dimethylbenzoyl chloride
CID 50883161
(4-methoxy-3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 83043829

Frequently Asked Questions

What is the IUPAC name of ethane;3-methoxy-2,4,6-trimethylbenzoyl chloride?
The IUPAC name of ethane;3-methoxy-2,4,6-trimethylbenzoyl chloride (CID 142212936) is ethane;3-methoxy-2,4,6-trimethylbenzoyl chloride.
What is the SMILES notation for ethane;3-methoxy-2,4,6-trimethylbenzoyl chloride?
The canonical SMILES for ethane;3-methoxy-2,4,6-trimethylbenzoyl chloride is CC.CC.CC.COc1c(C)cc(C)c(C(=O)Cl)c1C.
What is the InChIKey of ethane;3-methoxy-2,4,6-trimethylbenzoyl chloride?
The InChIKey is HMCVTAMJEARLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2.3C2H6/c1-6-5-7(2)10(14-4)8(3)9(6)11(12)13;3*1-2/h5H,1-4H3;3*1-2H3.
What are the key properties of ethane;3-methoxy-2,4,6-trimethylbenzoyl chloride?
ethane;3-methoxy-2,4,6-trimethylbenzoyl chloride has a molecular weight of 302.89 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methoxy-2,4,6-trimethylbenzoyl chloride is sourced from PubChem (CID 142212936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).