2-bromo-1-cyclodecyloxy-3-cyclooctyloxycycloundecane

C29H53BrO2 — CID 146579613

IUPAC2-bromo-1-cyclodecyloxy-3-cyclooctyloxycycloundecane
SMILESBrC1C(OC2CCCCCCCCC2)CCCCCCCCC1OC1CCCCCCC1
InChIInChI=1S/C29H53BrO2/c30-29-27(31-25-19-13-7-2-1-3-8-14-20-25)23-17-11-4-5-12-18-24-28(29)32-26-21-15-9-6-10-16-22-26/h25-29H,1-24H2
InChIKeyGHCLPHOCKXBYGO-UHFFFAOYSA-N
MW513.65 g/mol
LogP9.66
Rot. Bonds4

About 2-bromo-1-cyclodecyloxy-3-cyclooctyloxycycloundecane

2-bromo-1-cyclodecyloxy-3-cyclooctyloxycycloundecane (PubChem CID 146579613) has the molecular formula C29H53BrO2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 2-bromo-1-cyclodecyloxy-3-cyclooctyloxycycloundecane.

Molecular Properties

Compound Name2-bromo-1-cyclodecyloxy-3-cyclooctyloxycycloundecane
PubChem CID146579613
Molecular FormulaC29H53BrO2
Molecular Weight513.65 g/mol
Exact Mass512.32
IUPAC Name2-bromo-1-cyclodecyloxy-3-cyclooctyloxycycloundecane
SMILESBrC1C(OC2CCCCCCCCC2)CCCCCCCCC1OC1CCCCCCC1
InChIInChI=1S/C29H53BrO2/c30-29-27(31-25-19-13-7-2-1-3-8-14-20-25)23-17-11-4-5-12-18-24-28(29)32-26-21-15-9-6-10-16-22-26/h25-29H,1-24H2
InChIKeyGHCLPHOCKXBYGO-UHFFFAOYSA-N
XLogP9.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-cyclodecyloxy-3-cyclooctyloxycycloundecane?
The IUPAC name of 2-bromo-1-cyclodecyloxy-3-cyclooctyloxycycloundecane (CID 146579613) is 2-bromo-1-cyclodecyloxy-3-cyclooctyloxycycloundecane.
What is the SMILES notation for 2-bromo-1-cyclodecyloxy-3-cyclooctyloxycycloundecane?
The canonical SMILES for 2-bromo-1-cyclodecyloxy-3-cyclooctyloxycycloundecane is BrC1C(OC2CCCCCCCCC2)CCCCCCCCC1OC1CCCCCCC1.
What is the InChIKey of 2-bromo-1-cyclodecyloxy-3-cyclooctyloxycycloundecane?
The InChIKey is GHCLPHOCKXBYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53BrO2/c30-29-27(31-25-19-13-7-2-1-3-8-14-20-25)23-17-11-4-5-12-18-24-28(29)32-26-21-15-9-6-10-16-22-26/h25-29H,1-24H2.
What are the key properties of 2-bromo-1-cyclodecyloxy-3-cyclooctyloxycycloundecane?
2-bromo-1-cyclodecyloxy-3-cyclooctyloxycycloundecane has a molecular weight of 513.65 g/mol, XLogP of 9.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-cyclodecyloxy-3-cyclooctyloxycycloundecane is sourced from PubChem (CID 146579613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).