cis-(1R,3S)-1-prop-2-ynylcyclohexane-1,3-diol

C9H14O2 — CID 13197750

IUPACcis-(1R,3S)-1-prop-2-ynylcyclohexane-1,3-diol
SMILESC#CC[C@]1(O)CCC[C@H](O)C1
InChIInChI=1S/C9H14O2/c1-2-5-9(11)6-3-4-8(10)7-9/h1,8,10-11H,3-7H2/t8-,9-/m0/s1
InChIKeyMAFSWEXGJBOJHF-IUCAKERBSA-N
MW154.21 g/mol
LogP0.68
Rot. Bonds1

About cis-(1R,3S)-1-prop-2-ynylcyclohexane-1,3-diol

cis-(1R,3S)-1-prop-2-ynylcyclohexane-1,3-diol (PubChem CID 13197750) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is cis-(1R,3S)-1-prop-2-ynylcyclohexane-1,3-diol.

Molecular Properties

Compound Namecis-(1R,3S)-1-prop-2-ynylcyclohexane-1,3-diol
PubChem CID13197750
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namecis-(1R,3S)-1-prop-2-ynylcyclohexane-1,3-diol
SMILESC#CC[C@]1(O)CCC[C@H](O)C1
InChIInChI=1S/C9H14O2/c1-2-5-9(11)6-3-4-8(10)7-9/h1,8,10-11H,3-7H2/t8-,9-/m0/s1
InChIKeyMAFSWEXGJBOJHF-IUCAKERBSA-N
XLogP0.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.68
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

1-prop-2-ynyl-3-(trifluoromethyl)cyclohexan-1-ol
CID 64758857
3-propan-2-yl-1-prop-2-ynylcyclohexan-1-ol
CID 107449756
1-prop-2-ynylcyclobutan-1-ol
CID 22129000
1-prop-2-ynylcyclododecan-1-ol
CID 134093446
CID 159549662
CID 159549662
cis-(1R,3R)-1-propylcyclohexane-1,3-diol
CID 172696211
4-propyl-1-prop-2-ynylcycloheptan-1-ol
CID 65090248
1-(hydroxymethyl)cyclooctane-1,5-diol
CID 11816153
8,8-dioxo-3-prop-2-ynyl-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171953177
9-oxo-3-prop-2-ynyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171953185
(1S,4E)-1-prop-2-ynylcyclooct-4-en-1-ol
CID 162413964
1-fluorocyclohexane-1,3-diol
CID 175445441

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-prop-2-ynylcyclohexane-1,3-diol?
The IUPAC name of cis-(1R,3S)-1-prop-2-ynylcyclohexane-1,3-diol (CID 13197750) is cis-(1R,3S)-1-prop-2-ynylcyclohexane-1,3-diol.
What is the SMILES notation for cis-(1R,3S)-1-prop-2-ynylcyclohexane-1,3-diol?
The canonical SMILES for cis-(1R,3S)-1-prop-2-ynylcyclohexane-1,3-diol is C#CC[C@]1(O)CCC[C@H](O)C1.
What is the InChIKey of cis-(1R,3S)-1-prop-2-ynylcyclohexane-1,3-diol?
The InChIKey is MAFSWEXGJBOJHF-IUCAKERBSA-N. The full InChI is InChI=1S/C9H14O2/c1-2-5-9(11)6-3-4-8(10)7-9/h1,8,10-11H,3-7H2/t8-,9-/m0/s1.
What are the key properties of cis-(1R,3S)-1-prop-2-ynylcyclohexane-1,3-diol?
cis-(1R,3S)-1-prop-2-ynylcyclohexane-1,3-diol has a molecular weight of 154.21 g/mol, XLogP of 0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-1-prop-2-ynylcyclohexane-1,3-diol is sourced from PubChem (CID 13197750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).