ethane;methyl 5-(2-bromoacetyl)-2-(methoxymethoxy)-4-methylbenzoate

C17H27BrO5 — CID 144541857

IUPACethane;methyl 5-(2-bromoacetyl)-2-(methoxymethoxy)-4-methylbenzoate
SMILESCC.CC.COCOc1cc(C)c(C(=O)CBr)cc1C(=O)OC
InChIInChI=1S/C13H15BrO5.2C2H6/c1-8-4-12(19-7-17-2)10(13(16)18-3)5-9(8)11(15)6-14;2*1-2/h4-5H,6-7H2,1-3H3;2*1-2H3
InChIKeyNTGUEWPLNFNXBY-UHFFFAOYSA-N
MW391.30 g/mol
LogP4.39
Rot. Bonds6

About ethane;methyl 5-(2-bromoacetyl)-2-(methoxymethoxy)-4-methylbenzoate

ethane;methyl 5-(2-bromoacetyl)-2-(methoxymethoxy)-4-methylbenzoate (PubChem CID 144541857) has the molecular formula C17H27BrO5 and a molecular weight of 391.30 g/mol. Its IUPAC name is ethane;methyl 5-(2-bromoacetyl)-2-(methoxymethoxy)-4-methylbenzoate.

Molecular Properties

Compound Nameethane;methyl 5-(2-bromoacetyl)-2-(methoxymethoxy)-4-methylbenzoate
PubChem CID144541857
Molecular FormulaC17H27BrO5
Molecular Weight391.30 g/mol
Exact Mass390.10
IUPAC Nameethane;methyl 5-(2-bromoacetyl)-2-(methoxymethoxy)-4-methylbenzoate
SMILESCC.CC.COCOc1cc(C)c(C(=O)CBr)cc1C(=O)OC
InChIInChI=1S/C13H15BrO5.2C2H6/c1-8-4-12(19-7-17-2)10(13(16)18-3)5-9(8)11(15)6-14;2*1-2/h4-5H,6-7H2,1-3H3;2*1-2H3
InChIKeyNTGUEWPLNFNXBY-UHFFFAOYSA-N
XLogP4.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-bromoacetyl)-4-methylbenzoate
CID 90021973
2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 15643655
methyl 5-chloro-2,4-bis(methoxymethoxy)benzoate
CID 57440512
methyl 5-amino-2-(methoxymethoxy)benzoate
CID 106955744
methyl 5-methoxy-2-(methoxymethoxy)-4-phenylmethoxybenzoate
CID 10936482
methyl 2-(methoxymethoxy)-4,6-dimethylbenzoate
CID 59467026
methyl 2-ethoxy-5-iodo-4-methylbenzoate
CID 59224659
methyl 2,4-bis(methoxymethoxy)-6-methylbenzoate
CID 59467126
methyl 2-(2-bromoacetyl)pyridine-3-carboxylate;hydrobromide
CID 173079683
ethyl 3-(methoxymethoxy)-4-methylbenzoate;methane
CID 158776838
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 4-[4-[3,4-bis(methoxymethoxy)phenyl]buta-1,3-dienyl]benzoate
CID 91216222

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-(2-bromoacetyl)-2-(methoxymethoxy)-4-methylbenzoate?
The IUPAC name of ethane;methyl 5-(2-bromoacetyl)-2-(methoxymethoxy)-4-methylbenzoate (CID 144541857) is ethane;methyl 5-(2-bromoacetyl)-2-(methoxymethoxy)-4-methylbenzoate.
What is the SMILES notation for ethane;methyl 5-(2-bromoacetyl)-2-(methoxymethoxy)-4-methylbenzoate?
The canonical SMILES for ethane;methyl 5-(2-bromoacetyl)-2-(methoxymethoxy)-4-methylbenzoate is CC.CC.COCOc1cc(C)c(C(=O)CBr)cc1C(=O)OC.
What is the InChIKey of ethane;methyl 5-(2-bromoacetyl)-2-(methoxymethoxy)-4-methylbenzoate?
The InChIKey is NTGUEWPLNFNXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO5.2C2H6/c1-8-4-12(19-7-17-2)10(13(16)18-3)5-9(8)11(15)6-14;2*1-2/h4-5H,6-7H2,1-3H3;2*1-2H3.
What are the key properties of ethane;methyl 5-(2-bromoacetyl)-2-(methoxymethoxy)-4-methylbenzoate?
ethane;methyl 5-(2-bromoacetyl)-2-(methoxymethoxy)-4-methylbenzoate has a molecular weight of 391.30 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-(2-bromoacetyl)-2-(methoxymethoxy)-4-methylbenzoate is sourced from PubChem (CID 144541857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).