1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-ol

C13H20O — CID 115779959

IUPAC1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-ol
SMILESCC#CCC(O)CC1CC2CCC1C2
InChIInChI=1S/C13H20O/c1-2-3-4-13(14)9-12-8-10-5-6-11(12)7-10/h10-14H,4-9H2,1H3
InChIKeyAWERXIRTUQYNLH-UHFFFAOYSA-N
MW192.30 g/mol
LogP2.59
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-ol

1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-ol (PubChem CID 115779959) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-ol.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-ol
PubChem CID115779959
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-ol
SMILESCC#CCC(O)CC1CC2CCC1C2
InChIInChI=1S/C13H20O/c1-2-3-4-13(14)9-12-8-10-5-6-11(12)7-10/h10-14H,4-9H2,1H3
InChIKeyAWERXIRTUQYNLH-UHFFFAOYSA-N
XLogP2.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 52.59
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

1-(2-bicyclo[2.2.1]heptanyl)-4,4-dimethylpentan-2-ol
CID 79558057
1-(2-bicyclo[2.2.1]heptanyl)hept-5-yn-2-amine
CID 105037583
1-(2-bicyclo[2.2.1]heptanyl)-3-(ethylamino)propan-2-ol
CID 79550552
1-(2-bicyclo[2.2.1]heptanyl)-3-(cyclopropylamino)propan-2-ol
CID 79550906
1-(2-bicyclo[2.2.1]heptanyl)-5-chloropentan-2-ol
CID 79558762
2-(2-bicyclo[2.2.1]heptanyl)-1-cyclopropylethanol
CID 79557935
1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-one
CID 114964939
1-(2-bicyclo[2.2.1]heptanyl)-3-cyclopentylsulfanylpropan-2-ol
CID 79558650
1-(2-bicyclo[2.2.1]heptanyl)hept-5-yn-2-one
CID 115801619
1-(2-bicyclo[2.2.1]heptanyl)-3-phenylbutan-2-ol
CID 79557822
1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxy-4,4-dimethylpentan-2-ol
CID 116713452
1-(2-bicyclo[2.2.1]heptanyl)-3-(dimethylamino)-3-methylbutan-2-ol
CID 79558432

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-ol?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-ol (CID 115779959) is 1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-ol.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-ol?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-ol is CC#CCC(O)CC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-ol?
The InChIKey is AWERXIRTUQYNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-2-3-4-13(14)9-12-8-10-5-6-11(12)7-10/h10-14H,4-9H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-ol?
1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-ol has a molecular weight of 192.30 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-ol is sourced from PubChem (CID 115779959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).