(1R,8S)-9-(5-bromopentoxymethyl)bicyclo[6.1.0]non-4-yne

C15H23BrO — CID 177466112

IUPAC(1R,8S)-9-(5-bromopentoxymethyl)bicyclo[6.1.0]non-4-yne
SMILESBrCCCCCOCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C15H23BrO/c16-10-6-3-7-11-17-12-15-13-8-4-1-2-5-9-14(13)15/h13-15H,3-12H2/t13-,14+,15?
InChIKeyNPQBAJHZFKGNDE-YIONKMFJSA-N
MW299.25 g/mol
LogP4.01
Rot. Bonds7

About (1R,8S)-9-(5-bromopentoxymethyl)bicyclo[6.1.0]non-4-yne

(1R,8S)-9-(5-bromopentoxymethyl)bicyclo[6.1.0]non-4-yne (PubChem CID 177466112) has the molecular formula C15H23BrO and a molecular weight of 299.25 g/mol. Its IUPAC name is (1R,8S)-9-(5-bromopentoxymethyl)bicyclo[6.1.0]non-4-yne.

Molecular Properties

Compound Name(1R,8S)-9-(5-bromopentoxymethyl)bicyclo[6.1.0]non-4-yne
PubChem CID177466112
Molecular FormulaC15H23BrO
Molecular Weight299.25 g/mol
Exact Mass298.09
IUPAC Name(1R,8S)-9-(5-bromopentoxymethyl)bicyclo[6.1.0]non-4-yne
SMILESBrCCCCCOCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C15H23BrO/c16-10-6-3-7-11-17-12-15-13-8-4-1-2-5-9-14(13)15/h13-15H,3-12H2/t13-,14+,15?
InChIKeyNPQBAJHZFKGNDE-YIONKMFJSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,8S)-9-(5-bromopentoxymethyl)bicyclo[6.1.0]non-4-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,8S)-9-(5-bromopentoxymethyl)bicyclo[6.1.0]non-4-yne?
The IUPAC name of (1R,8S)-9-(5-bromopentoxymethyl)bicyclo[6.1.0]non-4-yne (CID 177466112) is (1R,8S)-9-(5-bromopentoxymethyl)bicyclo[6.1.0]non-4-yne.
What is the SMILES notation for (1R,8S)-9-(5-bromopentoxymethyl)bicyclo[6.1.0]non-4-yne?
The canonical SMILES for (1R,8S)-9-(5-bromopentoxymethyl)bicyclo[6.1.0]non-4-yne is BrCCCCCOCC1[C@H]2CCC#CCC[C@@H]12.
What is the InChIKey of (1R,8S)-9-(5-bromopentoxymethyl)bicyclo[6.1.0]non-4-yne?
The InChIKey is NPQBAJHZFKGNDE-YIONKMFJSA-N. The full InChI is InChI=1S/C15H23BrO/c16-10-6-3-7-11-17-12-15-13-8-4-1-2-5-9-14(13)15/h13-15H,3-12H2/t13-,14+,15?.
What are the key properties of (1R,8S)-9-(5-bromopentoxymethyl)bicyclo[6.1.0]non-4-yne?
(1R,8S)-9-(5-bromopentoxymethyl)bicyclo[6.1.0]non-4-yne has a molecular weight of 299.25 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-9-(5-bromopentoxymethyl)bicyclo[6.1.0]non-4-yne is sourced from PubChem (CID 177466112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).