1-cyclohexyl-4-methylpent-2-yne-1,4-diol

C12H20O2 — CID 18509553

IUPAC1-cyclohexyl-4-methylpent-2-yne-1,4-diol
SMILESCC(C)(O)C#CC(O)C1CCCCC1
InChIInChI=1S/C12H20O2/c1-12(2,14)9-8-11(13)10-6-4-3-5-7-10/h10-11,13-14H,3-7H2,1-2H3
InChIKeyUNRFHMNHEKOEQN-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.70
Rot. Bonds1

About 1-cyclohexyl-4-methylpent-2-yne-1,4-diol

1-cyclohexyl-4-methylpent-2-yne-1,4-diol (PubChem CID 18509553) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-cyclohexyl-4-methylpent-2-yne-1,4-diol.

Molecular Properties

Compound Name1-cyclohexyl-4-methylpent-2-yne-1,4-diol
PubChem CID18509553
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-cyclohexyl-4-methylpent-2-yne-1,4-diol
SMILESCC(C)(O)C#CC(O)C1CCCCC1
InChIInChI=1S/C12H20O2/c1-12(2,14)9-8-11(13)10-6-4-3-5-7-10/h10-11,13-14H,3-7H2,1-2H3
InChIKeyUNRFHMNHEKOEQN-UHFFFAOYSA-N
XLogP1.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R)-1,4-dicyclohexylbut-2-yne-1,4-diol
CID 12063945
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CID 124629082
1-cyclohexylpent-2-yn-1-ol
CID 177314647
1-cyclohexyl-4-methylhex-2-yn-1-ol
CID 10867216
4-cyclohexyl-4-hydroxybut-2-ynoic acid
CID 11830059
1,1-dicyclohexylpropane-2,2-diol
CID 141350052
1-cyclooctylprop-2-yn-1-ol
CID 22150534
1-cyclohexyltridec-2-yne-1,4-diol
CID 15695908
1-cyclohexyl-2-cyclopentylethane-1,2-diol
CID 103459295
1-cyclohexyl-3-phenylprop-2-yn-1-ol
CID 11042123
2,2-dimethylpropane;propan-2-ylcyclohexane
CID 159663996
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CID 79046048

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-methylpent-2-yne-1,4-diol?
The IUPAC name of 1-cyclohexyl-4-methylpent-2-yne-1,4-diol (CID 18509553) is 1-cyclohexyl-4-methylpent-2-yne-1,4-diol.
What is the SMILES notation for 1-cyclohexyl-4-methylpent-2-yne-1,4-diol?
The canonical SMILES for 1-cyclohexyl-4-methylpent-2-yne-1,4-diol is CC(C)(O)C#CC(O)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-4-methylpent-2-yne-1,4-diol?
The InChIKey is UNRFHMNHEKOEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-12(2,14)9-8-11(13)10-6-4-3-5-7-10/h10-11,13-14H,3-7H2,1-2H3.
What are the key properties of 1-cyclohexyl-4-methylpent-2-yne-1,4-diol?
1-cyclohexyl-4-methylpent-2-yne-1,4-diol has a molecular weight of 196.29 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-methylpent-2-yne-1,4-diol is sourced from PubChem (CID 18509553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).