1-ethynylcyclohexan-1-ol;hydrate

C8H14O2 — CID 141387196

IUPAC1-ethynylcyclohexan-1-ol;hydrate
SMILESC#CC1(O)CCCCC1.O
InChIInChI=1S/C8H12O.H2O/c1-2-8(9)6-4-3-5-7-8;/h1,9H,3-7H2;1H2
InChIKeyUVXAMPMBMMZQDY-UHFFFAOYSA-N
MW142.20 g/mol
LogP0.49
Rot. Bonds

About 1-ethynylcyclohexan-1-ol;hydrate

1-ethynylcyclohexan-1-ol;hydrate (PubChem CID 141387196) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 1-ethynylcyclohexan-1-ol;hydrate.

Molecular Properties

Compound Name1-ethynylcyclohexan-1-ol;hydrate
PubChem CID141387196
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name1-ethynylcyclohexan-1-ol;hydrate
SMILESC#CC1(O)CCCCC1.O
InChIInChI=1S/C8H12O.H2O/c1-2-8(9)6-4-3-5-7-8;/h1,9H,3-7H2;1H2
InChIKeyUVXAMPMBMMZQDY-UHFFFAOYSA-N
XLogP0.49
TPSA51.73 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Ethynylcyclohexanol
CID 6525
1,4-Bis(1-hydroxycyclohexyl)-1,3-butadiyne
CID 79835
1,1'-Ethynylenedicyclohexanol
CID 94825
1-(2-Bromoethynyl)cyclohexanol
CID 203124
1-(3-Hydroxy-1-propyn-1-yl)cyclohexanol
CID 4277820
1-(2-Propynyl)cyclohexan-1-ol
CID 87938
1-(Hex-1-yn-1-yl)cyclohexan-1-ol
CID 10997643
1-Ethynyl-4,4-difluorocyclohexan-1-ol
CID 125480698
1-Octa-1,3,5,7-tetraynylcyclohexan-1-ol
CID 468581
Cyclohexanol, 1-(chloroethynyl)-
CID 4050789
1-(1-Propynyl)cyclohexanol
CID 230341
1-(2-Iodoethynyl)cyclohexan-1-ol
CID 305963

Frequently Asked Questions

What is the IUPAC name of 1-ethynylcyclohexan-1-ol;hydrate?
The IUPAC name of 1-ethynylcyclohexan-1-ol;hydrate (CID 141387196) is 1-ethynylcyclohexan-1-ol;hydrate.
What is the SMILES notation for 1-ethynylcyclohexan-1-ol;hydrate?
The canonical SMILES for 1-ethynylcyclohexan-1-ol;hydrate is C#CC1(O)CCCCC1.O.
What is the InChIKey of 1-ethynylcyclohexan-1-ol;hydrate?
The InChIKey is UVXAMPMBMMZQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O.H2O/c1-2-8(9)6-4-3-5-7-8;/h1,9H,3-7H2;1H2.
What are the key properties of 1-ethynylcyclohexan-1-ol;hydrate?
1-ethynylcyclohexan-1-ol;hydrate has a molecular weight of 142.20 g/mol, XLogP of 0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynylcyclohexan-1-ol;hydrate is sourced from PubChem (CID 141387196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).