CID 175569451

C13H27BrO2Se2 — CID 175569451

IUPAC—
SMILESCCCCCCCCCOC(=O)C(C)(C)Br.[SeH][SeH]
InChIInChI=1S/C13H25BrO2.H2Se2/c1-4-5-6-7-8-9-10-11-16-12(15)13(2,3)14;1-2/h4-11H2,1-3H3;1-2H
InChIKeyJQIPEBYXIDLSME-UHFFFAOYSA-N
MW453.18 g/mol
LogP3.16
Rot. Bonds9

About CID 175569451

CID 175569451 (PubChem CID 175569451) has the molecular formula C13H27BrO2Se2 and a molecular weight of 453.18 g/mol.

Molecular Properties

Compound NameCID 175569451
PubChem CID175569451
Molecular FormulaC13H27BrO2Se2
Molecular Weight453.18 g/mol
Exact Mass453.95
IUPAC Name—
SMILESCCCCCCCCCOC(=O)C(C)(C)Br.[SeH][SeH]
InChIInChI=1S/C13H25BrO2.H2Se2/c1-4-5-6-7-8-9-10-11-16-12(15)13(2,3)14;1-2/h4-11H2,1-3H3;1-2H
InChIKeyJQIPEBYXIDLSME-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.18
LogP ≤ 53.16
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

undecyl 2-bromo-2-methylpropanoate
CID 87551125
octadecyl 2-bromo-2-methylpropanoate
CID 71310893
pentyl 2-bromo-2-hydroxypropanoate
CID 175587933
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
heptadecyl 2,2-dimethylpropanoate
CID 568514
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380

Frequently Asked Questions

What is the IUPAC name of CID 175569451?
The IUPAC name of CID 175569451 (CID 175569451) is not available.
What is the SMILES notation for CID 175569451?
The canonical SMILES for CID 175569451 is CCCCCCCCCOC(=O)C(C)(C)Br.[SeH][SeH].
What is the InChIKey of CID 175569451?
The InChIKey is JQIPEBYXIDLSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrO2.H2Se2/c1-4-5-6-7-8-9-10-11-16-12(15)13(2,3)14;1-2/h4-11H2,1-3H3;1-2H.
What are the key properties of CID 175569451?
CID 175569451 has a molecular weight of 453.18 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175569451 is sourced from PubChem (CID 175569451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).