cis-(1R,3S)-3-ethynylcyclohexan-1-ol

C8H12O — CID 124603854

IUPACcis-(1R,3S)-3-ethynylcyclohexan-1-ol
SMILESC#C[C@H]1CCC[C@@H](O)C1
InChIInChI=1S/C8H12O/c1-2-7-4-3-5-8(9)6-7/h1,7-9H,3-6H2/t7-,8+/m0/s1
InChIKeyWLEJRZPQQXAKPJ-JGVFFNPUSA-N
MW124.18 g/mol
LogP1.17
Rot. Bonds

About cis-(1R,3S)-3-ethynylcyclohexan-1-ol

cis-(1R,3S)-3-ethynylcyclohexan-1-ol (PubChem CID 124603854) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is cis-(1R,3S)-3-ethynylcyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,3S)-3-ethynylcyclohexan-1-ol
PubChem CID124603854
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Namecis-(1R,3S)-3-ethynylcyclohexan-1-ol
SMILESC#C[C@H]1CCC[C@@H](O)C1
InChIInChI=1S/C8H12O/c1-2-7-4-3-5-8(9)6-7/h1,7-9H,3-6H2/t7-,8+/m0/s1
InChIKeyWLEJRZPQQXAKPJ-JGVFFNPUSA-N
XLogP1.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.17
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

trans-(1R,3R)-1,3-diethynylcyclohexane
CID 45079190
3-hydroxycyclohexane-1-carbonitrile
CID 22743809
cis-(1R,3S)-3-hydroxycyclohexane-1-carbonitrile
CID 69057748
trans-(1R,3R)-cyclohexane-1,3-diol
CID 6950744
cis-(1R,3S)-cyclohexane-1,3-diol
CID 6432741
3-ethynylcyclohexan-1-amine
CID 134515034
3-ethynylcyclohexane-1-carboxylic acid
CID 139914297
acetylene;cis-(1S,3R)-1-ethynyl-3-methylcyclohexane
CID 143198252
potassium cyclohexane-1,3-diol
CID 22067166
cis-(1S,3R)-cyclohexane-1,3-diol;copper
CID 68514238
magnesium;ethynylcyclobutane;hydride;hydrobromide
CID 173220731
cis-(1R,3S)-3-ethynylcyclohexane-1-carbaldehyde
CID 45079260

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-ethynylcyclohexan-1-ol?
The IUPAC name of cis-(1R,3S)-3-ethynylcyclohexan-1-ol (CID 124603854) is cis-(1R,3S)-3-ethynylcyclohexan-1-ol.
What is the SMILES notation for cis-(1R,3S)-3-ethynylcyclohexan-1-ol?
The canonical SMILES for cis-(1R,3S)-3-ethynylcyclohexan-1-ol is C#C[C@H]1CCC[C@@H](O)C1.
What is the InChIKey of cis-(1R,3S)-3-ethynylcyclohexan-1-ol?
The InChIKey is WLEJRZPQQXAKPJ-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H12O/c1-2-7-4-3-5-8(9)6-7/h1,7-9H,3-6H2/t7-,8+/m0/s1.
What are the key properties of cis-(1R,3S)-3-ethynylcyclohexan-1-ol?
cis-(1R,3S)-3-ethynylcyclohexan-1-ol has a molecular weight of 124.18 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-ethynylcyclohexan-1-ol is sourced from PubChem (CID 124603854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).