1-bromo-16-methoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane

C21H21BrO — CID 14023388

IUPAC1-bromo-16-methoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane
SMILESCOC12C3C4C5C6C3C3C7C8C(C9C%10C(C4C91)C5C(Br)(C67)C%108)C32
InChIInChI=1S/C21H21BrO/c1-23-21-17-8-2-3-9(17)11-6-7-13(19(11)21)12-5-4(10(8)18(12)21)14(2)20(22,15(3)6)16(5)7/h2-19H,1H3
InChIKeyTULRIWOOIXMAQT-UHFFFAOYSA-N
MW369.30 g/mol
LogP2.75
Rot. Bonds1

About 1-bromo-16-methoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane

1-bromo-16-methoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane (PubChem CID 14023388) has the molecular formula C21H21BrO and a molecular weight of 369.30 g/mol. Its IUPAC name is 1-bromo-16-methoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane.

Molecular Properties

Compound Name1-bromo-16-methoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane
PubChem CID14023388
Molecular FormulaC21H21BrO
Molecular Weight369.30 g/mol
Exact Mass368.08
IUPAC Name1-bromo-16-methoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane
SMILESCOC12C3C4C5C6C3C3C7C8C(C9C%10C(C4C91)C5C(Br)(C67)C%108)C32
InChIInChI=1S/C21H21BrO/c1-23-21-17-8-2-3-9(17)11-6-7-13(19(11)21)12-5-4(10(8)18(12)21)14(2)20(22,15(3)6)16(5)7/h2-19H,1H3
InChIKeyTULRIWOOIXMAQT-UHFFFAOYSA-N
XLogP2.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-bromo-16-methoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane?
The IUPAC name of 1-bromo-16-methoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane (CID 14023388) is 1-bromo-16-methoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane.
What is the SMILES notation for 1-bromo-16-methoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane?
The canonical SMILES for 1-bromo-16-methoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane is COC12C3C4C5C6C3C3C7C8C(C9C%10C(C4C91)C5C(Br)(C67)C%108)C32.
What is the InChIKey of 1-bromo-16-methoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane?
The InChIKey is TULRIWOOIXMAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrO/c1-23-21-17-8-2-3-9(17)11-6-7-13(19(11)21)12-5-4(10(8)18(12)21)14(2)20(22,15(3)6)16(5)7/h2-19H,1H3.
What are the key properties of 1-bromo-16-methoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane?
1-bromo-16-methoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane has a molecular weight of 369.30 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-16-methoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane is sourced from PubChem (CID 14023388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).