1-(3-hydroxybut-1-ynyl)-2,2,3,6-tetramethylcyclohexan-1-ol

C14H24O2 — CID 23346562

IUPAC1-(3-hydroxybut-1-ynyl)-2,2,3,6-tetramethylcyclohexan-1-ol
SMILESCC(O)C#CC1(O)C(C)CCC(C)C1(C)C
InChIInChI=1S/C14H24O2/c1-10-6-7-11(2)14(16,13(10,4)5)9-8-12(3)15/h10-12,15-16H,6-7H2,1-5H3
InChIKeyAUAXFZCTDGYJML-UHFFFAOYSA-N
MW224.34 g/mol
LogP2.19
Rot. Bonds

About 1-(3-hydroxybut-1-ynyl)-2,2,3,6-tetramethylcyclohexan-1-ol

1-(3-hydroxybut-1-ynyl)-2,2,3,6-tetramethylcyclohexan-1-ol (PubChem CID 23346562) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 1-(3-hydroxybut-1-ynyl)-2,2,3,6-tetramethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-(3-hydroxybut-1-ynyl)-2,2,3,6-tetramethylcyclohexan-1-ol
PubChem CID23346562
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name1-(3-hydroxybut-1-ynyl)-2,2,3,6-tetramethylcyclohexan-1-ol
SMILESCC(O)C#CC1(O)C(C)CCC(C)C1(C)C
InChIInChI=1S/C14H24O2/c1-10-6-7-11(2)14(16,13(10,4)5)9-8-12(3)15/h10-12,15-16H,6-7H2,1-5H3
InChIKeyAUAXFZCTDGYJML-UHFFFAOYSA-N
XLogP2.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 52.19
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

trans-(3R,6R)-1-[(Z)-3-hydroxybut-1-enyl]-2,2,3,6-tetramethylcyclohexan-1-ol
CID 67390139
(1S)-1-(2,2,3-trimethylcyclopentyl)ethanol
CID 66898256
4-[(6R)-1,2,2,3,6-pentamethylcyclohexyl]pentan-2-one
CID 156791302
(1S)-2,6,6-trimethylbicyclo[3.1.1]heptan-1-ol
CID 175971620
4-cyclopropylbut-3-yn-2-ol
CID 118008485
(1R,4S,5R,6R,10R)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]decan-4-ol
CID 122541122
ethyl 9-[(1S,6S)-1-hydroxy-2,2,6-trimethylcyclohexyl]-3,7-dimethyl-2,4,6-trioxonon-8-ynoate
CID 70610300
cis-(1R,3R)-1-ethynyl-2,2,3-trimethylcyclopentan-1-ol
CID 134856059
(5R,8S)-2,6,10,10-tetramethyltricyclo[6.3.0.01,5]undecan-6-ol
CID 134900829
[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methanol
CID 7054243
1,2,2,3-tetramethylcyclohexan-1-ol;titanium
CID 151433332
(1R,2R,4S)-2-[(2R)-2-hydroxypropyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 10878485

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybut-1-ynyl)-2,2,3,6-tetramethylcyclohexan-1-ol?
The IUPAC name of 1-(3-hydroxybut-1-ynyl)-2,2,3,6-tetramethylcyclohexan-1-ol (CID 23346562) is 1-(3-hydroxybut-1-ynyl)-2,2,3,6-tetramethylcyclohexan-1-ol.
What is the SMILES notation for 1-(3-hydroxybut-1-ynyl)-2,2,3,6-tetramethylcyclohexan-1-ol?
The canonical SMILES for 1-(3-hydroxybut-1-ynyl)-2,2,3,6-tetramethylcyclohexan-1-ol is CC(O)C#CC1(O)C(C)CCC(C)C1(C)C.
What is the InChIKey of 1-(3-hydroxybut-1-ynyl)-2,2,3,6-tetramethylcyclohexan-1-ol?
The InChIKey is AUAXFZCTDGYJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-10-6-7-11(2)14(16,13(10,4)5)9-8-12(3)15/h10-12,15-16H,6-7H2,1-5H3.
What are the key properties of 1-(3-hydroxybut-1-ynyl)-2,2,3,6-tetramethylcyclohexan-1-ol?
1-(3-hydroxybut-1-ynyl)-2,2,3,6-tetramethylcyclohexan-1-ol has a molecular weight of 224.34 g/mol, XLogP of 2.19, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybut-1-ynyl)-2,2,3,6-tetramethylcyclohexan-1-ol is sourced from PubChem (CID 23346562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).