(1R,4R)-1,4-dicyclohexylbut-2-yne-1,4-diol

C16H26O2 — CID 12063945

IUPAC(1R,4R)-1,4-dicyclohexylbut-2-yne-1,4-diol
SMILESO[C@@H](C#C[C@H](O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H26O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h13-18H,1-10H2/t15-,16-/m0/s1
InChIKeyXPFSGHNYNKITHN-HOTGVXAUSA-N
MW250.38 g/mol
LogP2.87
Rot. Bonds2

About (1R,4R)-1,4-dicyclohexylbut-2-yne-1,4-diol

(1R,4R)-1,4-dicyclohexylbut-2-yne-1,4-diol (PubChem CID 12063945) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (1R,4R)-1,4-dicyclohexylbut-2-yne-1,4-diol.

Molecular Properties

Compound Name(1R,4R)-1,4-dicyclohexylbut-2-yne-1,4-diol
PubChem CID12063945
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(1R,4R)-1,4-dicyclohexylbut-2-yne-1,4-diol
SMILESO[C@@H](C#C[C@H](O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H26O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h13-18H,1-10H2/t15-,16-/m0/s1
InChIKeyXPFSGHNYNKITHN-HOTGVXAUSA-N
XLogP2.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 52.87
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-cyclohexyl-4-methylhex-2-yn-1-ol
CID 10867216
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CID 177314647
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CID 11830059
1-cyclooctylprop-2-yn-1-ol
CID 22150534
1-cyclohexyl-4-methylpent-2-yne-1,4-diol
CID 18509553
1-cyclohexyltridec-2-yne-1,4-diol
CID 15695908
1-cyclohexyl-2-cyclopentylethane-1,2-diol
CID 103459295
1-cyclohexyl-3-phenylprop-2-yn-1-ol
CID 11042123
(1S)-3-[tert-butyl(dimethyl)silyl]-1-cyclohexylprop-2-yn-1-ol
CID 124629082
1-cyclopentylhex-2-yne-1,6-diol
CID 134846390
1-cyclopentylhept-2-yne-1,7-diol
CID 134861232
cyclooctyl(cyclopropyl)methanol
CID 80603317

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1,4-dicyclohexylbut-2-yne-1,4-diol?
The IUPAC name of (1R,4R)-1,4-dicyclohexylbut-2-yne-1,4-diol (CID 12063945) is (1R,4R)-1,4-dicyclohexylbut-2-yne-1,4-diol.
What is the SMILES notation for (1R,4R)-1,4-dicyclohexylbut-2-yne-1,4-diol?
The canonical SMILES for (1R,4R)-1,4-dicyclohexylbut-2-yne-1,4-diol is O[C@@H](C#C[C@H](O)C1CCCCC1)C1CCCCC1.
What is the InChIKey of (1R,4R)-1,4-dicyclohexylbut-2-yne-1,4-diol?
The InChIKey is XPFSGHNYNKITHN-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H26O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h13-18H,1-10H2/t15-,16-/m0/s1.
What are the key properties of (1R,4R)-1,4-dicyclohexylbut-2-yne-1,4-diol?
(1R,4R)-1,4-dicyclohexylbut-2-yne-1,4-diol has a molecular weight of 250.38 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1,4-dicyclohexylbut-2-yne-1,4-diol is sourced from PubChem (CID 12063945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).