(1S)-1-bromo-1-cyclohexylpentadec-2-yn-1-ol

C21H37BrO — CID 91036149

IUPAC(1S)-1-bromo-1-cyclohexylpentadec-2-yn-1-ol
SMILESCCCCCCCCCCCCC#C[C@@](O)(Br)C1CCCCC1
InChIInChI=1S/C21H37BrO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-21(22,23)20-17-14-13-15-18-20/h20,23H,2-15,17-18H2,1H3/t21-/m0/s1
InChIKeyNNTQXHSCYMMVHV-NRFANRHFSA-N
MW385.43 g/mol
LogP6.96
Rot. Bonds11

About (1S)-1-bromo-1-cyclohexylpentadec-2-yn-1-ol

(1S)-1-bromo-1-cyclohexylpentadec-2-yn-1-ol (PubChem CID 91036149) has the molecular formula C21H37BrO and a molecular weight of 385.43 g/mol. Its IUPAC name is (1S)-1-bromo-1-cyclohexylpentadec-2-yn-1-ol.

Molecular Properties

Compound Name(1S)-1-bromo-1-cyclohexylpentadec-2-yn-1-ol
PubChem CID91036149
Molecular FormulaC21H37BrO
Molecular Weight385.43 g/mol
Exact Mass384.20
IUPAC Name(1S)-1-bromo-1-cyclohexylpentadec-2-yn-1-ol
SMILESCCCCCCCCCCCCC#C[C@@](O)(Br)C1CCCCC1
InChIInChI=1S/C21H37BrO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-21(22,23)20-17-14-13-15-18-20/h20,23H,2-15,17-18H2,1H3/t21-/m0/s1
InChIKeyNNTQXHSCYMMVHV-NRFANRHFSA-N
XLogP6.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.43
LogP ≤ 56.96
H-Bond Donors ≤ 51
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 (1S)-1-bromo-1-cyclohexylpentadec-2-yn-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

dodec-1-ynylcycloheptane
CID 11579803
dicyclohexyl(tetradec-1-ynyl)phosphane
CID 102108656
2-methyltrideca-3,5-diyn-2-ol
CID 101092007
2-methyldec-3-yne-1,2-diol
CID 121216457
8,8-dicyclohexyl-8-hydroxyoct-6-yn-2-one
CID 71613081
1,1,1-trifluoroundec-2-yne
CID 87327647
henicos-8-yne
CID 22224321
6-methyltridec-7-yn-6-ol
CID 10353086
1-phenylundec-2-yne-1,1-diol
CID 166475568
3-methylundec-1-en-4-yn-3-ol
CID 121007343
7,8-dimethyltetradeca-5,9-diyne-7,8-diol
CID 102249526
N-[dicyclohexyl(methylamino)methyl]-N-methyldodecanamide
CID 141461896

Frequently Asked Questions

What is the IUPAC name of (1S)-1-bromo-1-cyclohexylpentadec-2-yn-1-ol?
The IUPAC name of (1S)-1-bromo-1-cyclohexylpentadec-2-yn-1-ol (CID 91036149) is (1S)-1-bromo-1-cyclohexylpentadec-2-yn-1-ol.
What is the SMILES notation for (1S)-1-bromo-1-cyclohexylpentadec-2-yn-1-ol?
The canonical SMILES for (1S)-1-bromo-1-cyclohexylpentadec-2-yn-1-ol is CCCCCCCCCCCCC#C[C@@](O)(Br)C1CCCCC1.
What is the InChIKey of (1S)-1-bromo-1-cyclohexylpentadec-2-yn-1-ol?
The InChIKey is NNTQXHSCYMMVHV-NRFANRHFSA-N. The full InChI is InChI=1S/C21H37BrO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-21(22,23)20-17-14-13-15-18-20/h20,23H,2-15,17-18H2,1H3/t21-/m0/s1.
What are the key properties of (1S)-1-bromo-1-cyclohexylpentadec-2-yn-1-ol?
(1S)-1-bromo-1-cyclohexylpentadec-2-yn-1-ol has a molecular weight of 385.43 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-bromo-1-cyclohexylpentadec-2-yn-1-ol is sourced from PubChem (CID 91036149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).