1-(3,3-dimethylbut-1-ynyl)-4-(4-pentylcyclohexyl)cyclohexan-1-ol

C23H40O — CID 90907026

IUPAC1-(3,3-dimethylbut-1-ynyl)-4-(4-pentylcyclohexyl)cyclohexan-1-ol
SMILESCCCCCC1CCC(C2CCC(O)(C#CC(C)(C)C)CC2)CC1
InChIInChI=1S/C23H40O/c1-5-6-7-8-19-9-11-20(12-10-19)21-13-15-23(24,16-14-21)18-17-22(2,3)4/h19-21,24H,5-16H2,1-4H3
InChIKeyXOXNVSZEEZFPOF-UHFFFAOYSA-N
MW332.57 g/mol
LogP6.34
Rot. Bonds5

About 1-(3,3-dimethylbut-1-ynyl)-4-(4-pentylcyclohexyl)cyclohexan-1-ol

1-(3,3-dimethylbut-1-ynyl)-4-(4-pentylcyclohexyl)cyclohexan-1-ol (PubChem CID 90907026) has the molecular formula C23H40O and a molecular weight of 332.57 g/mol. Its IUPAC name is 1-(3,3-dimethylbut-1-ynyl)-4-(4-pentylcyclohexyl)cyclohexan-1-ol.

Molecular Properties

Compound Name1-(3,3-dimethylbut-1-ynyl)-4-(4-pentylcyclohexyl)cyclohexan-1-ol
PubChem CID90907026
Molecular FormulaC23H40O
Molecular Weight332.57 g/mol
Exact Mass332.31
IUPAC Name1-(3,3-dimethylbut-1-ynyl)-4-(4-pentylcyclohexyl)cyclohexan-1-ol
SMILESCCCCCC1CCC(C2CCC(O)(C#CC(C)(C)C)CC2)CC1
InChIInChI=1S/C23H40O/c1-5-6-7-8-19-9-11-20(12-10-19)21-13-15-23(24,16-14-21)18-17-22(2,3)4/h19-21,24H,5-16H2,1-4H3
InChIKeyXOXNVSZEEZFPOF-UHFFFAOYSA-N
XLogP6.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.57
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1-Dimethylethyl)-1-ethynylcyclohexanol
CID 94841
1-Ethynyl-4-(4-pentylcyclohexyl)cyclohexan-1-ol
CID 89060737
4-Tert-butyl-1-dec-1-ynylcyclohexan-1-ol
CID 135061615
trans-4-tert-Butyl-1-methylcyclohexanol hemihydrate
CID 139072150
4,4'-Dipentyl-[1,1'-BI(cyclohexane)]-1,1'-diol
CID 2840248
4-Tert-butyl-1-[2-(1-hydroxycyclohexyl)ethynyl]cyclohexan-1-ol
CID 15695905
1,1-Dicyclohexylpentan-1-ol
CID 12190335
1,1-Dicyclohexylheptan-1-ol
CID 13411404
1-Pentyl-4-(4-propylcyclohexyl)cyclohexan-1-ol
CID 15918322
4-Ethynyl-4'-propylbicyclohexyl-4-ol
CID 18364504
4,4'-Diethynylbicyclohexyl-4,4'-diol
CID 18364505
4-Butyl-1-cyclohexylcyclohexan-1-ol
CID 18688583

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbut-1-ynyl)-4-(4-pentylcyclohexyl)cyclohexan-1-ol?
The IUPAC name of 1-(3,3-dimethylbut-1-ynyl)-4-(4-pentylcyclohexyl)cyclohexan-1-ol (CID 90907026) is 1-(3,3-dimethylbut-1-ynyl)-4-(4-pentylcyclohexyl)cyclohexan-1-ol.
What is the SMILES notation for 1-(3,3-dimethylbut-1-ynyl)-4-(4-pentylcyclohexyl)cyclohexan-1-ol?
The canonical SMILES for 1-(3,3-dimethylbut-1-ynyl)-4-(4-pentylcyclohexyl)cyclohexan-1-ol is CCCCCC1CCC(C2CCC(O)(C#CC(C)(C)C)CC2)CC1.
What is the InChIKey of 1-(3,3-dimethylbut-1-ynyl)-4-(4-pentylcyclohexyl)cyclohexan-1-ol?
The InChIKey is XOXNVSZEEZFPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O/c1-5-6-7-8-19-9-11-20(12-10-19)21-13-15-23(24,16-14-21)18-17-22(2,3)4/h19-21,24H,5-16H2,1-4H3.
What are the key properties of 1-(3,3-dimethylbut-1-ynyl)-4-(4-pentylcyclohexyl)cyclohexan-1-ol?
1-(3,3-dimethylbut-1-ynyl)-4-(4-pentylcyclohexyl)cyclohexan-1-ol has a molecular weight of 332.57 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbut-1-ynyl)-4-(4-pentylcyclohexyl)cyclohexan-1-ol is sourced from PubChem (CID 90907026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).