11-bromo-13-oxapentacyclo[7.4.1.14,12.02,7.06,11]pentadecan-1-ol

C14H19BrO2 — CID 134862193

IUPAC11-bromo-13-oxapentacyclo[7.4.1.14,12.02,7.06,11]pentadecan-1-ol
SMILESOC12CC3CC4C1CC1CC(O2)C(Br)(C3)C4C1
InChIInChI=1S/C14H19BrO2/c15-13-5-8-1-9-10(13)2-7-3-11(9)14(16,6-8)17-12(13)4-7/h7-12,16H,1-6H2
InChIKeyXIPAWSNVJSSYMC-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.68
Rot. Bonds

About 11-bromo-13-oxapentacyclo[7.4.1.14,12.02,7.06,11]pentadecan-1-ol

11-bromo-13-oxapentacyclo[7.4.1.14,12.02,7.06,11]pentadecan-1-ol (PubChem CID 134862193) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 11-bromo-13-oxapentacyclo[7.4.1.14,12.02,7.06,11]pentadecan-1-ol.

Molecular Properties

Compound Name11-bromo-13-oxapentacyclo[7.4.1.14,12.02,7.06,11]pentadecan-1-ol
PubChem CID134862193
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name11-bromo-13-oxapentacyclo[7.4.1.14,12.02,7.06,11]pentadecan-1-ol
SMILESOC12CC3CC4C1CC1CC(O2)C(Br)(C3)C4C1
InChIInChI=1S/C14H19BrO2/c15-13-5-8-1-9-10(13)2-7-3-11(9)14(16,6-8)17-12(13)4-7/h7-12,16H,1-6H2
InChIKeyXIPAWSNVJSSYMC-UHFFFAOYSA-N
XLogP2.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.68
H-Bond Donors ≤ 51
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 11-bromo-13-oxapentacyclo[7.4.1.14,12.02,7.06,11]pentadecan-1-ol?
The IUPAC name of 11-bromo-13-oxapentacyclo[7.4.1.14,12.02,7.06,11]pentadecan-1-ol (CID 134862193) is 11-bromo-13-oxapentacyclo[7.4.1.14,12.02,7.06,11]pentadecan-1-ol.
What is the SMILES notation for 11-bromo-13-oxapentacyclo[7.4.1.14,12.02,7.06,11]pentadecan-1-ol?
The canonical SMILES for 11-bromo-13-oxapentacyclo[7.4.1.14,12.02,7.06,11]pentadecan-1-ol is OC12CC3CC4C1CC1CC(O2)C(Br)(C3)C4C1.
What is the InChIKey of 11-bromo-13-oxapentacyclo[7.4.1.14,12.02,7.06,11]pentadecan-1-ol?
The InChIKey is XIPAWSNVJSSYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c15-13-5-8-1-9-10(13)2-7-3-11(9)14(16,6-8)17-12(13)4-7/h7-12,16H,1-6H2.
What are the key properties of 11-bromo-13-oxapentacyclo[7.4.1.14,12.02,7.06,11]pentadecan-1-ol?
11-bromo-13-oxapentacyclo[7.4.1.14,12.02,7.06,11]pentadecan-1-ol has a molecular weight of 299.21 g/mol, XLogP of 2.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-13-oxapentacyclo[7.4.1.14,12.02,7.06,11]pentadecan-1-ol is sourced from PubChem (CID 134862193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).