1-[4-(4-methylcyclohexyl)-1-[(4-methylcyclohexyl)methyl]cyclohexyl]pent-2-yne-1,4-diol

C26H44O2 — CID 21365323

IUPAC1-[4-(4-methylcyclohexyl)-1-[(4-methylcyclohexyl)methyl]cyclohexyl]pent-2-yne-1,4-diol
SMILESCC(O)C#CC(O)C1(CC2CCC(C)CC2)CCC(C2CCC(C)CC2)CC1
InChIInChI=1S/C26H44O2/c1-19-4-9-22(10-5-19)18-26(25(28)13-8-21(3)27)16-14-24(15-17-26)23-11-6-20(2)7-12-23/h19-25,27-28H,4-7,9-12,14-18H2,1-3H3
InChIKeyGXJBPLGETIPPDK-UHFFFAOYSA-N
MW388.64 g/mol
LogP5.95
Rot. Bonds4

About 1-[4-(4-methylcyclohexyl)-1-[(4-methylcyclohexyl)methyl]cyclohexyl]pent-2-yne-1,4-diol

1-[4-(4-methylcyclohexyl)-1-[(4-methylcyclohexyl)methyl]cyclohexyl]pent-2-yne-1,4-diol (PubChem CID 21365323) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 1-[4-(4-methylcyclohexyl)-1-[(4-methylcyclohexyl)methyl]cyclohexyl]pent-2-yne-1,4-diol.

Molecular Properties

Compound Name1-[4-(4-methylcyclohexyl)-1-[(4-methylcyclohexyl)methyl]cyclohexyl]pent-2-yne-1,4-diol
PubChem CID21365323
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name1-[4-(4-methylcyclohexyl)-1-[(4-methylcyclohexyl)methyl]cyclohexyl]pent-2-yne-1,4-diol
SMILESCC(O)C#CC(O)C1(CC2CCC(C)CC2)CCC(C2CCC(C)CC2)CC1
InChIInChI=1S/C26H44O2/c1-19-4-9-22(10-5-19)18-26(25(28)13-8-21(3)27)16-14-24(15-17-26)23-11-6-20(2)7-12-23/h19-25,27-28H,4-7,9-12,14-18H2,1-3H3
InChIKeyGXJBPLGETIPPDK-UHFFFAOYSA-N
XLogP5.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(4-methylcyclohexyl)-1-[(4-methylcyclohexyl)methyl]cyclohexyl]pent-2-yne-1,4-diol with MolForge

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Related Compounds

(8R)-9-(2-fluoro-4-methylcyclohexyl)-4,4,8-trimethyl-1-(4-methylcyclohexyl)nonane-1,7-diol
CID 118630649
4,4'-Butane-2,2-diyldicyclohexanol
CID 272821
4-[3-(4-Hydroxycyclohexyl)pentan-3-yl]cyclohexan-1-ol
CID 272831
CID 73416940
CID 73416940
(2S,4aS,4bS,8S,8aR,10aS)-8-but-3-ynyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol
CID 13072948
(2S,4aS,4bS,8S,8aR,10aS)-4a,7-dimethyl-8-pent-3-ynyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol
CID 13072950
2,2-Dimenthyl-4-methylbutandiol-1,3
CID 129628743
3-Dimenthyl-2-butanol
CID 129692168
(1S,3R)-1,3-dicyclohexyl-2-(3,3-dimethylbut-1-ynyl)propane-1,3-diol
CID 139092509
CID 139148735
CID 139148735
CID 168350752
CID 168350752
2-(4-Cyclohexyl-4-methylpentan-2-yl)cyclohexan-1-ol
CID 139594590

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylcyclohexyl)-1-[(4-methylcyclohexyl)methyl]cyclohexyl]pent-2-yne-1,4-diol?
The IUPAC name of 1-[4-(4-methylcyclohexyl)-1-[(4-methylcyclohexyl)methyl]cyclohexyl]pent-2-yne-1,4-diol (CID 21365323) is 1-[4-(4-methylcyclohexyl)-1-[(4-methylcyclohexyl)methyl]cyclohexyl]pent-2-yne-1,4-diol.
What is the SMILES notation for 1-[4-(4-methylcyclohexyl)-1-[(4-methylcyclohexyl)methyl]cyclohexyl]pent-2-yne-1,4-diol?
The canonical SMILES for 1-[4-(4-methylcyclohexyl)-1-[(4-methylcyclohexyl)methyl]cyclohexyl]pent-2-yne-1,4-diol is CC(O)C#CC(O)C1(CC2CCC(C)CC2)CCC(C2CCC(C)CC2)CC1.
What is the InChIKey of 1-[4-(4-methylcyclohexyl)-1-[(4-methylcyclohexyl)methyl]cyclohexyl]pent-2-yne-1,4-diol?
The InChIKey is GXJBPLGETIPPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2/c1-19-4-9-22(10-5-19)18-26(25(28)13-8-21(3)27)16-14-24(15-17-26)23-11-6-20(2)7-12-23/h19-25,27-28H,4-7,9-12,14-18H2,1-3H3.
What are the key properties of 1-[4-(4-methylcyclohexyl)-1-[(4-methylcyclohexyl)methyl]cyclohexyl]pent-2-yne-1,4-diol?
1-[4-(4-methylcyclohexyl)-1-[(4-methylcyclohexyl)methyl]cyclohexyl]pent-2-yne-1,4-diol has a molecular weight of 388.64 g/mol, XLogP of 5.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylcyclohexyl)-1-[(4-methylcyclohexyl)methyl]cyclohexyl]pent-2-yne-1,4-diol is sourced from PubChem (CID 21365323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).