5,5-dimethyl-1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]hex-2-yne-1,4-diol

C30H54O2 — CID 21365351

IUPAC5,5-dimethyl-1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]hex-2-yne-1,4-diol
SMILESCCCCCC1CCC(C2CCC(CCCCC)(C(O)C#CC(O)C(C)(C)C)CC2)CC1
InChIInChI=1S/C30H54O2/c1-6-8-10-12-24-13-15-25(16-14-24)26-19-22-30(23-20-26,21-11-9-7-2)28(32)18-17-27(31)29(3,4)5/h24-28,31-32H,6-16,19-23H2,1-5H3
InChIKeyUKQPTPPOTKJWBT-UHFFFAOYSA-N
MW446.76 g/mol
LogP7.90
Rot. Bonds10

About 5,5-dimethyl-1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]hex-2-yne-1,4-diol

5,5-dimethyl-1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]hex-2-yne-1,4-diol (PubChem CID 21365351) has the molecular formula C30H54O2 and a molecular weight of 446.76 g/mol. Its IUPAC name is 5,5-dimethyl-1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]hex-2-yne-1,4-diol.

Molecular Properties

Compound Name5,5-dimethyl-1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]hex-2-yne-1,4-diol
PubChem CID21365351
Molecular FormulaC30H54O2
Molecular Weight446.76 g/mol
Exact Mass446.41
IUPAC Name5,5-dimethyl-1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]hex-2-yne-1,4-diol
SMILESCCCCCC1CCC(C2CCC(CCCCC)(C(O)C#CC(O)C(C)(C)C)CC2)CC1
InChIInChI=1S/C30H54O2/c1-6-8-10-12-24-13-15-25(16-14-24)26-19-22-30(23-20-26,21-11-9-7-2)28(32)18-17-27(31)29(3,4)5/h24-28,31-32H,6-16,19-23H2,1-5H3
InChIKeyUKQPTPPOTKJWBT-UHFFFAOYSA-N
XLogP7.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.76
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]hex-2-yne-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Hydrogenated bisphenol a
CID 94932
4'-Pentyl(1,1'-bicyclohexyl)-4-ol
CID 3126233
Perhydrohexestrol
CID 3081571
4-[(3R,4S)-4-(4-hydroxycyclohexyl)hexan-3-yl]cyclohexan-1-ol
CID 12561670
(1S)-6-[(2R)-2-hydroxy-3,3,5,5-tetramethylcyclohexyl]-2,2,4,4-tetramethylcyclohexan-1-ol
CID 373779
1-[4-(4-Propylcyclohexyl)-1-(trifluoromethyl)cyclohexyl]heptan-1-ol
CID 25027320
(1S)-1-[4-[[(1R,3R)-3-(3-fluoro-3-methylbutyl)-5-methylcyclohexyl]methyl]cyclohexyl]-4,4,7,8-tetramethylnonan-1-ol
CID 89729074
(2S)-1-[(1R,2R)-4-(2-fluoropropan-2-yl)-2-methylcyclohexyl]-6,6-dimethyl-9-(4-methylcyclohexyl)decan-2-ol
CID 89729229
(2S)-1-[(1R,2R,4R)-4-(2-fluoropropan-2-yl)-2-methylcyclohexyl]-6,6-dimethyl-9-(4-methylcyclohexyl)decan-2-ol
CID 118630635
(8R)-9-(2-fluoro-4-methylcyclohexyl)-4,4,8-trimethyl-1-(4-methylcyclohexyl)nonane-1,7-diol
CID 118630649
[2,6-Ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cyclohexyl] hypofluorite
CID 129171205
4-[4-(4-Fluorobut-2-ynyl)cyclohexyl]cyclohexan-1-ol
CID 140253197

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]hex-2-yne-1,4-diol?
The IUPAC name of 5,5-dimethyl-1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]hex-2-yne-1,4-diol (CID 21365351) is 5,5-dimethyl-1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]hex-2-yne-1,4-diol.
What is the SMILES notation for 5,5-dimethyl-1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]hex-2-yne-1,4-diol?
The canonical SMILES for 5,5-dimethyl-1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]hex-2-yne-1,4-diol is CCCCCC1CCC(C2CCC(CCCCC)(C(O)C#CC(O)C(C)(C)C)CC2)CC1.
What is the InChIKey of 5,5-dimethyl-1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]hex-2-yne-1,4-diol?
The InChIKey is UKQPTPPOTKJWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O2/c1-6-8-10-12-24-13-15-25(16-14-24)26-19-22-30(23-20-26,21-11-9-7-2)28(32)18-17-27(31)29(3,4)5/h24-28,31-32H,6-16,19-23H2,1-5H3.
What are the key properties of 5,5-dimethyl-1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]hex-2-yne-1,4-diol?
5,5-dimethyl-1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]hex-2-yne-1,4-diol has a molecular weight of 446.76 g/mol, XLogP of 7.90, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]hex-2-yne-1,4-diol is sourced from PubChem (CID 21365351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).