1-(2-methylcyclohexyl)hex-4-yne-1,1-diol

C13H22O2 — CID 57063629

IUPAC1-(2-methylcyclohexyl)hex-4-yne-1,1-diol
SMILESCC#CCCC(O)(O)C1CCCCC1C
InChIInChI=1S/C13H22O2/c1-3-4-7-10-13(14,15)12-9-6-5-8-11(12)2/h11-12,14-15H,5-10H2,1-2H3
InChIKeyOYEUAXYJRNEYPW-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.30
Rot. Bonds3

About 1-(2-methylcyclohexyl)hex-4-yne-1,1-diol

1-(2-methylcyclohexyl)hex-4-yne-1,1-diol (PubChem CID 57063629) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(2-methylcyclohexyl)hex-4-yne-1,1-diol.

Molecular Properties

Compound Name1-(2-methylcyclohexyl)hex-4-yne-1,1-diol
PubChem CID57063629
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-(2-methylcyclohexyl)hex-4-yne-1,1-diol
SMILESCC#CCCC(O)(O)C1CCCCC1C
InChIInChI=1S/C13H22O2/c1-3-4-7-10-13(14,15)12-9-6-5-8-11(12)2/h11-12,14-15H,5-10H2,1-2H3
InChIKeyOYEUAXYJRNEYPW-UHFFFAOYSA-N
XLogP2.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylcyclohexyl)hex-4-yne-1,1-diol?
The IUPAC name of 1-(2-methylcyclohexyl)hex-4-yne-1,1-diol (CID 57063629) is 1-(2-methylcyclohexyl)hex-4-yne-1,1-diol.
What is the SMILES notation for 1-(2-methylcyclohexyl)hex-4-yne-1,1-diol?
The canonical SMILES for 1-(2-methylcyclohexyl)hex-4-yne-1,1-diol is CC#CCCC(O)(O)C1CCCCC1C.
What is the InChIKey of 1-(2-methylcyclohexyl)hex-4-yne-1,1-diol?
The InChIKey is OYEUAXYJRNEYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-7-10-13(14,15)12-9-6-5-8-11(12)2/h11-12,14-15H,5-10H2,1-2H3.
What are the key properties of 1-(2-methylcyclohexyl)hex-4-yne-1,1-diol?
1-(2-methylcyclohexyl)hex-4-yne-1,1-diol has a molecular weight of 210.32 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylcyclohexyl)hex-4-yne-1,1-diol is sourced from PubChem (CID 57063629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).