2-[(6R)-3-bromo-6-ethylcyclohept-4-en-1-yl]ethane-1,1-diol

C11H19BrO2 — CID 174009670

IUPAC2-[(6R)-3-bromo-6-ethylcyclohept-4-en-1-yl]ethane-1,1-diol
SMILESCC[C@H]1C=CC(Br)CC(CC(O)O)C1
InChIInChI=1S/C11H19BrO2/c1-2-8-3-4-10(12)6-9(5-8)7-11(13)14/h3-4,8-11,13-14H,2,5-7H2,1H3/t8-,9?,10?/m0/s1
InChIKeyTVQIPBVFZVURTM-IDKOKCKLSA-N
MW263.17 g/mol
LogP2.44
Rot. Bonds3

About 2-[(6R)-3-bromo-6-ethylcyclohept-4-en-1-yl]ethane-1,1-diol

2-[(6R)-3-bromo-6-ethylcyclohept-4-en-1-yl]ethane-1,1-diol (PubChem CID 174009670) has the molecular formula C11H19BrO2 and a molecular weight of 263.17 g/mol. Its IUPAC name is 2-[(6R)-3-bromo-6-ethylcyclohept-4-en-1-yl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[(6R)-3-bromo-6-ethylcyclohept-4-en-1-yl]ethane-1,1-diol
PubChem CID174009670
Molecular FormulaC11H19BrO2
Molecular Weight263.17 g/mol
Exact Mass262.06
IUPAC Name2-[(6R)-3-bromo-6-ethylcyclohept-4-en-1-yl]ethane-1,1-diol
SMILESCC[C@H]1C=CC(Br)CC(CC(O)O)C1
InChIInChI=1S/C11H19BrO2/c1-2-8-3-4-10(12)6-9(5-8)7-11(13)14/h3-4,8-11,13-14H,2,5-7H2,1H3/t8-,9?,10?/m0/s1
InChIKeyTVQIPBVFZVURTM-IDKOKCKLSA-N
XLogP2.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-3-bromo-6-ethylcyclohept-4-en-1-yl]ethane-1,1-diol?
The IUPAC name of 2-[(6R)-3-bromo-6-ethylcyclohept-4-en-1-yl]ethane-1,1-diol (CID 174009670) is 2-[(6R)-3-bromo-6-ethylcyclohept-4-en-1-yl]ethane-1,1-diol.
What is the SMILES notation for 2-[(6R)-3-bromo-6-ethylcyclohept-4-en-1-yl]ethane-1,1-diol?
The canonical SMILES for 2-[(6R)-3-bromo-6-ethylcyclohept-4-en-1-yl]ethane-1,1-diol is CC[C@H]1C=CC(Br)CC(CC(O)O)C1.
What is the InChIKey of 2-[(6R)-3-bromo-6-ethylcyclohept-4-en-1-yl]ethane-1,1-diol?
The InChIKey is TVQIPBVFZVURTM-IDKOKCKLSA-N. The full InChI is InChI=1S/C11H19BrO2/c1-2-8-3-4-10(12)6-9(5-8)7-11(13)14/h3-4,8-11,13-14H,2,5-7H2,1H3/t8-,9?,10?/m0/s1.
What are the key properties of 2-[(6R)-3-bromo-6-ethylcyclohept-4-en-1-yl]ethane-1,1-diol?
2-[(6R)-3-bromo-6-ethylcyclohept-4-en-1-yl]ethane-1,1-diol has a molecular weight of 263.17 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-3-bromo-6-ethylcyclohept-4-en-1-yl]ethane-1,1-diol is sourced from PubChem (CID 174009670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).