ethane;1-ethyl-3-methylbenzene;3,4,5-trimethylbenzoyl chloride

C21H29ClO — CID 142208207

IUPACethane;1-ethyl-3-methylbenzene;3,4,5-trimethylbenzoyl chloride
SMILESCC.CCc1cccc(C)c1.Cc1cc(C(=O)Cl)cc(C)c1C
InChIInChI=1S/C10H11ClO.C9H12.C2H6/c1-6-4-9(10(11)12)5-7(2)8(6)3;1-3-9-6-4-5-8(2)7-9;1-2/h4-5H,1-3H3;4-7H,3H2,1-2H3;1-2H3
InChIKeyNAGILIGKXIRMPS-UHFFFAOYSA-N
MW332.92 g/mol
LogP6.57
Rot. Bonds2

About ethane;1-ethyl-3-methylbenzene;3,4,5-trimethylbenzoyl chloride

ethane;1-ethyl-3-methylbenzene;3,4,5-trimethylbenzoyl chloride (PubChem CID 142208207) has the molecular formula C21H29ClO and a molecular weight of 332.92 g/mol. Its IUPAC name is ethane;1-ethyl-3-methylbenzene;3,4,5-trimethylbenzoyl chloride.

Molecular Properties

Compound Nameethane;1-ethyl-3-methylbenzene;3,4,5-trimethylbenzoyl chloride
PubChem CID142208207
Molecular FormulaC21H29ClO
Molecular Weight332.92 g/mol
Exact Mass332.19
IUPAC Nameethane;1-ethyl-3-methylbenzene;3,4,5-trimethylbenzoyl chloride
SMILESCC.CCc1cccc(C)c1.Cc1cc(C(=O)Cl)cc(C)c1C
InChIInChI=1S/C10H11ClO.C9H12.C2H6/c1-6-4-9(10(11)12)5-7(2)8(6)3;1-3-9-6-4-5-8(2)7-9;1-2/h4-5H,1-3H3;4-7H,3H2,1-2H3;1-2H3
InChIKeyNAGILIGKXIRMPS-UHFFFAOYSA-N
XLogP6.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.92
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;bis(1-ethyl-3-methylbenzene)
CID 142878274
ethane;1-ethyl-3-methylbenzene;formaldehyde
CID 172563625
ethane;1-ethyl-3-methylbenzene;methane;propane
CID 161003738
1-ethyl-3-methylbenzene;methanamine
CID 167447790
1-ethyl-3-methylbenzene;isocyanic acid
CID 88779668
3-ethylphenol;3,4,5-trimethylphenol
CID 174466611
ethane;1-ethyl-3-methylbenzene;oct-4-yn-3-one
CID 142120923
3-ethyl-5-[(3-methylphenyl)methyl]benzamide
CID 175279696
ethane;1-ethyl-3-methylbenzene;3-methylbutan-2-one;2-methylheptane
CID 142121532
1,2,4-triethylbenzene;1,2,3-trimethylbenzene
CID 160595635
ethane;1-(3-ethylphenyl)propan-1-one
CID 142830478
methyl 4-[[2-(3-methylphenyl)acetyl]amino]benzoate
CID 6466904

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-3-methylbenzene;3,4,5-trimethylbenzoyl chloride?
The IUPAC name of ethane;1-ethyl-3-methylbenzene;3,4,5-trimethylbenzoyl chloride (CID 142208207) is ethane;1-ethyl-3-methylbenzene;3,4,5-trimethylbenzoyl chloride.
What is the SMILES notation for ethane;1-ethyl-3-methylbenzene;3,4,5-trimethylbenzoyl chloride?
The canonical SMILES for ethane;1-ethyl-3-methylbenzene;3,4,5-trimethylbenzoyl chloride is CC.CCc1cccc(C)c1.Cc1cc(C(=O)Cl)cc(C)c1C.
What is the InChIKey of ethane;1-ethyl-3-methylbenzene;3,4,5-trimethylbenzoyl chloride?
The InChIKey is NAGILIGKXIRMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO.C9H12.C2H6/c1-6-4-9(10(11)12)5-7(2)8(6)3;1-3-9-6-4-5-8(2)7-9;1-2/h4-5H,1-3H3;4-7H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;1-ethyl-3-methylbenzene;3,4,5-trimethylbenzoyl chloride?
ethane;1-ethyl-3-methylbenzene;3,4,5-trimethylbenzoyl chloride has a molecular weight of 332.92 g/mol, XLogP of 6.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-3-methylbenzene;3,4,5-trimethylbenzoyl chloride is sourced from PubChem (CID 142208207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).