2-methyloctan-2-yl 2-bromoacetate

C11H21BrO2 — CID 166542416

IUPAC2-methyloctan-2-yl 2-bromoacetate
SMILESCCCCCCC(C)(C)OC(=O)CBr
InChIInChI=1S/C11H21BrO2/c1-4-5-6-7-8-11(2,3)14-10(13)9-12/h4-9H2,1-3H3
InChIKeyNQZHFGRDMPOYEN-UHFFFAOYSA-N
MW265.19 g/mol
LogP3.67
Rot. Bonds7

About 2-methyloctan-2-yl 2-bromoacetate

2-methyloctan-2-yl 2-bromoacetate (PubChem CID 166542416) has the molecular formula C11H21BrO2 and a molecular weight of 265.19 g/mol. Its IUPAC name is 2-methyloctan-2-yl 2-bromoacetate.

Molecular Properties

Compound Name2-methyloctan-2-yl 2-bromoacetate
PubChem CID166542416
Molecular FormulaC11H21BrO2
Molecular Weight265.19 g/mol
Exact Mass264.07
IUPAC Name2-methyloctan-2-yl 2-bromoacetate
SMILESCCCCCCC(C)(C)OC(=O)CBr
InChIInChI=1S/C11H21BrO2/c1-4-5-6-7-8-11(2,3)14-10(13)9-12/h4-9H2,1-3H3
InChIKeyNQZHFGRDMPOYEN-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyloctan-2-yl 3-hydroxypropanoate
CID 134395948
CID 173393841
CID 173393841
2-methyloctan-2-yl 2-methylbut-2-enoate
CID 91346292
2-methyloctan-2-yl 2,2,2-trifluoroacetate
CID 131843846
(4-amino-2-methylbutan-2-yl) hexanoate
CID 175123219
2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
2-methylundecan-2-yl 2-phenylacetate
CID 139889073
(Z)-4-(2-methylnonan-2-yloxy)-4-oxobut-2-enoic acid
CID 169087750
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
[2,9-dimethyl-9-(2-methylsulfanylacetyl)oxydecan-2-yl] 2-methylsulfanylacetate
CID 59440688
methanesulfonic acid;2-methylundecan-2-yl 2,2,2-trifluoroacetate
CID 172762132
5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid
CID 174159851

Frequently Asked Questions

What is the IUPAC name of 2-methyloctan-2-yl 2-bromoacetate?
The IUPAC name of 2-methyloctan-2-yl 2-bromoacetate (CID 166542416) is 2-methyloctan-2-yl 2-bromoacetate.
What is the SMILES notation for 2-methyloctan-2-yl 2-bromoacetate?
The canonical SMILES for 2-methyloctan-2-yl 2-bromoacetate is CCCCCCC(C)(C)OC(=O)CBr.
What is the InChIKey of 2-methyloctan-2-yl 2-bromoacetate?
The InChIKey is NQZHFGRDMPOYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO2/c1-4-5-6-7-8-11(2,3)14-10(13)9-12/h4-9H2,1-3H3.
What are the key properties of 2-methyloctan-2-yl 2-bromoacetate?
2-methyloctan-2-yl 2-bromoacetate has a molecular weight of 265.19 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloctan-2-yl 2-bromoacetate is sourced from PubChem (CID 166542416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).