4-cyclohexyl-4-hydroxybut-2-ynoic acid

C10H14O3 — CID 11830059

IUPAC4-cyclohexyl-4-hydroxybut-2-ynoic acid
SMILESO=C(O)C#CC(O)C1CCCCC1
InChIInChI=1S/C10H14O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h8-9,11H,1-5H2,(H,12,13)
InChIKeyLSOBHGYYOXMRNX-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.02
Rot. Bonds1

About 4-cyclohexyl-4-hydroxybut-2-ynoic acid

4-cyclohexyl-4-hydroxybut-2-ynoic acid (PubChem CID 11830059) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-cyclohexyl-4-hydroxybut-2-ynoic acid.

Molecular Properties

Compound Name4-cyclohexyl-4-hydroxybut-2-ynoic acid
PubChem CID11830059
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name4-cyclohexyl-4-hydroxybut-2-ynoic acid
SMILESO=C(O)C#CC(O)C1CCCCC1
InChIInChI=1S/C10H14O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h8-9,11H,1-5H2,(H,12,13)
InChIKeyLSOBHGYYOXMRNX-UHFFFAOYSA-N
XLogP1.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.02
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
1-cyclohexylpent-2-yn-1-ol
CID 177314647
1-cyclohexyl-3-phenylprop-2-yn-1-ol
CID 11042123
1-cyclooctylprop-2-yn-1-ol
CID 22150534
(2R)-2-cycloheptyl-2-hydroxyacetic acid
CID 158640375
1-cyclohexyl-4-methylpent-2-yne-1,4-diol
CID 18509553
1-cyclohexyl-4-methylhex-2-yn-1-ol
CID 10867216
(2R,3S)-2-cyclohexyl-3-hydroxybutanoic acid
CID 14660744
[(1S,4R)-4-cyclohexyl-4-hydroxy-1-phenylbut-2-ynyl] acetate
CID 101414867
1-cyclohexyl-2-cyclopentylethane-1,2-diol
CID 103459295
(1S)-3-[tert-butyl(dimethyl)silyl]-1-cyclohexylprop-2-yn-1-ol
CID 124629082
(2S)-2-amino-2-cyclohexyl-1-cyclopropylethanone
CID 88971948

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-4-hydroxybut-2-ynoic acid?
The IUPAC name of 4-cyclohexyl-4-hydroxybut-2-ynoic acid (CID 11830059) is 4-cyclohexyl-4-hydroxybut-2-ynoic acid.
What is the SMILES notation for 4-cyclohexyl-4-hydroxybut-2-ynoic acid?
The canonical SMILES for 4-cyclohexyl-4-hydroxybut-2-ynoic acid is O=C(O)C#CC(O)C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-4-hydroxybut-2-ynoic acid?
The InChIKey is LSOBHGYYOXMRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h8-9,11H,1-5H2,(H,12,13).
What are the key properties of 4-cyclohexyl-4-hydroxybut-2-ynoic acid?
4-cyclohexyl-4-hydroxybut-2-ynoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-4-hydroxybut-2-ynoic acid is sourced from PubChem (CID 11830059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).