1-[(3R)-3-hydroxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile

C11H15NO — CID 125470078

IUPAC1-[(3R)-3-hydroxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile
SMILESC#C[C@](O)(CCC)C1(C#N)CCC1
InChIInChI=1S/C11H15NO/c1-3-6-11(13,4-2)10(9-12)7-5-8-10/h2,13H,3,5-8H2,1H3/t11-/m0/s1
InChIKeyOHXBPWSROZWGNB-NSHDSACASA-N
MW177.25 g/mol
LogP1.84
Rot. Bonds3

About 1-[(3R)-3-hydroxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile

1-[(3R)-3-hydroxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile (PubChem CID 125470078) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 1-[(3R)-3-hydroxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3R)-3-hydroxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile
PubChem CID125470078
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name1-[(3R)-3-hydroxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile
SMILESC#C[C@](O)(CCC)C1(C#N)CCC1
InChIInChI=1S/C11H15NO/c1-3-6-11(13,4-2)10(9-12)7-5-8-10/h2,13H,3,5-8H2,1H3/t11-/m0/s1
InChIKeyOHXBPWSROZWGNB-NSHDSACASA-N
XLogP1.84
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-methoxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile
CID 125469831
4-(4-hydroxyheptan-4-yl)oxane-4-carbonitrile
CID 114867119
1-(1-hydroxy-1-phenylbutyl)cyclohexane-1-carbonitrile
CID 79129358
1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile
CID 118671494
1-(2-hydroxy-3-methylpentan-2-yl)cyclopentane-1-carbonitrile
CID 79130650
1-(2-hydroxy-1-methoxybutan-2-yl)cycloheptane-1-carbonitrile
CID 79131621
1-(2-hydroxy-1-oxopropan-2-yl)cyclooctane-1-carbonitrile
CID 80603940
1-(2-hydroxy-1-oxopropan-2-yl)cyclohexane-1-carbonitrile
CID 79126716
2-bromo-2-(1-cyanocyclohexyl)butanoic acid
CID 70504606
3-(2-hydroxy-4-oxobutan-2-yl)oxane-3-carbonitrile
CID 103715885
3-[(3S)-3-hydroxy-4-methylpent-1-yn-3-yl]oxetane-3-carbonitrile
CID 125490016
3-(3-hydroxypentan-3-yl)oxolane-3-carbonitrile
CID 79129601

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-hydroxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[(3R)-3-hydroxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile (CID 125470078) is 1-[(3R)-3-hydroxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[(3R)-3-hydroxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[(3R)-3-hydroxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile is C#C[C@](O)(CCC)C1(C#N)CCC1.
What is the InChIKey of 1-[(3R)-3-hydroxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile?
The InChIKey is OHXBPWSROZWGNB-NSHDSACASA-N. The full InChI is InChI=1S/C11H15NO/c1-3-6-11(13,4-2)10(9-12)7-5-8-10/h2,13H,3,5-8H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(3R)-3-hydroxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile?
1-[(3R)-3-hydroxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile has a molecular weight of 177.25 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-hydroxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 125470078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).