(3,7-dibromo-3,7-dimethyloctyl) acetate

C12H22Br2O2 — CID 121010948

IUPAC(3,7-dibromo-3,7-dimethyloctyl) acetate
SMILESCC(=O)OCCC(C)(Br)CCCC(C)(C)Br
InChIInChI=1S/C12H22Br2O2/c1-10(15)16-9-8-12(4,14)7-5-6-11(2,3)13/h5-9H2,1-4H3
InChIKeyQIOKDUPQKIRIHE-UHFFFAOYSA-N
MW358.11 g/mol
LogP4.44
Rot. Bonds7

About (3,7-dibromo-3,7-dimethyloctyl) acetate

(3,7-dibromo-3,7-dimethyloctyl) acetate (PubChem CID 121010948) has the molecular formula C12H22Br2O2 and a molecular weight of 358.11 g/mol. Its IUPAC name is (3,7-dibromo-3,7-dimethyloctyl) acetate.

Molecular Properties

Compound Name(3,7-dibromo-3,7-dimethyloctyl) acetate
PubChem CID121010948
Molecular FormulaC12H22Br2O2
Molecular Weight358.11 g/mol
Exact Mass356.00
IUPAC Name(3,7-dibromo-3,7-dimethyloctyl) acetate
SMILESCC(=O)OCCC(C)(Br)CCCC(C)(C)Br
InChIInChI=1S/C12H22Br2O2/c1-10(15)16-9-8-12(4,14)7-5-6-11(2,3)13/h5-9H2,1-4H3
InChIKeyQIOKDUPQKIRIHE-UHFFFAOYSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.11
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-4,4-difluorobutyl) acetate
CID 19915379
(3-bromo-3-methylbutyl) 3-oxobutanoate
CID 174962981
3,3,3-trichloropropyl acetate
CID 14970937
(8-acetyloxy-4,4,6,6-tetrafluorooctyl) acetate
CID 118257803
acetic acid;(3-methoxy-3-methylbutyl) acetate
CID 162329695
3-hydroxysulfonothioylpropyl acetate
CID 54132797
4,4-dimethylhexyl acetate
CID 90020632
11-acetyloxyundecyl acetate
CID 87784419
ethane-1,2-diol;(3-methoxy-3-methylbutyl) acetate
CID 146356038
[3-[3-(2-acetyloxyethyl)hex-1-en-3-yloxy]-3-ethenylhexyl] acetate
CID 88763046
(3-fluoro-3-iodo-4-methylpent-4-enyl) acetate
CID 148964412
(4,4-dimethyl-7-oxooctyl) acetate
CID 11127631

Frequently Asked Questions

What is the IUPAC name of (3,7-dibromo-3,7-dimethyloctyl) acetate?
The IUPAC name of (3,7-dibromo-3,7-dimethyloctyl) acetate (CID 121010948) is (3,7-dibromo-3,7-dimethyloctyl) acetate.
What is the SMILES notation for (3,7-dibromo-3,7-dimethyloctyl) acetate?
The canonical SMILES for (3,7-dibromo-3,7-dimethyloctyl) acetate is CC(=O)OCCC(C)(Br)CCCC(C)(C)Br.
What is the InChIKey of (3,7-dibromo-3,7-dimethyloctyl) acetate?
The InChIKey is QIOKDUPQKIRIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22Br2O2/c1-10(15)16-9-8-12(4,14)7-5-6-11(2,3)13/h5-9H2,1-4H3.
What are the key properties of (3,7-dibromo-3,7-dimethyloctyl) acetate?
(3,7-dibromo-3,7-dimethyloctyl) acetate has a molecular weight of 358.11 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dibromo-3,7-dimethyloctyl) acetate is sourced from PubChem (CID 121010948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).