1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]prop-2-yn-1-ol

C25H44O — CID 21365322

IUPAC1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]prop-2-yn-1-ol
SMILESC#CC(O)C1(CCCCC)CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C25H44O/c1-4-7-9-11-21-12-14-22(15-13-21)23-16-19-25(20-17-23,24(26)6-3)18-10-8-5-2/h3,21-24,26H,4-5,7-20H2,1-2H3
InChIKeyWUWWOOITHSCKHI-UHFFFAOYSA-N
MW360.63 g/mol
LogP7.12
Rot. Bonds10

About 1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]prop-2-yn-1-ol

1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]prop-2-yn-1-ol (PubChem CID 21365322) has the molecular formula C25H44O and a molecular weight of 360.63 g/mol. Its IUPAC name is 1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]prop-2-yn-1-ol
PubChem CID21365322
Molecular FormulaC25H44O
Molecular Weight360.63 g/mol
Exact Mass360.34
IUPAC Name1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]prop-2-yn-1-ol
SMILESC#CC(O)C1(CCCCC)CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C25H44O/c1-4-7-9-11-21-12-14-22(15-13-21)23-16-19-25(20-17-23,24(26)6-3)18-10-8-5-2/h3,21-24,26H,4-5,7-20H2,1-2H3
InChIKeyWUWWOOITHSCKHI-UHFFFAOYSA-N
XLogP7.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.63
LogP ≤ 57.12
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'-Pentyl(1,1'-bicyclohexyl)-4-ol
CID 3126233
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
4-[4-(4-Fluorobut-2-ynyl)cyclohexyl]cyclohexan-1-ol
CID 140253197
4-[4-(5-Fluoropent-1-ynyl)cyclohexyl]cyclohexan-1-ol
CID 140253216
4-[4-(5-Fluoropent-2-ynyl)cyclohexyl]cyclohexan-1-ol
CID 140253231
4-[4-(5-Fluoropent-3-ynyl)cyclohexyl]cyclohexan-1-ol
CID 140253247
4-[4-(4-Fluorobut-1-ynyl)cyclohexyl]cyclohexan-1-ol
CID 140253251
4-[3-(4-Hydroxycyclohexyl)pentan-3-yl]cyclohexan-1-ol
CID 272831

Frequently Asked Questions

What is the IUPAC name of 1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]prop-2-yn-1-ol?
The IUPAC name of 1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]prop-2-yn-1-ol (CID 21365322) is 1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]prop-2-yn-1-ol.
What is the SMILES notation for 1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]prop-2-yn-1-ol?
The canonical SMILES for 1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]prop-2-yn-1-ol is C#CC(O)C1(CCCCC)CCC(C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of 1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]prop-2-yn-1-ol?
The InChIKey is WUWWOOITHSCKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O/c1-4-7-9-11-21-12-14-22(15-13-21)23-16-19-25(20-17-23,24(26)6-3)18-10-8-5-2/h3,21-24,26H,4-5,7-20H2,1-2H3.
What are the key properties of 1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]prop-2-yn-1-ol?
1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]prop-2-yn-1-ol has a molecular weight of 360.63 g/mol, XLogP of 7.12, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl]prop-2-yn-1-ol is sourced from PubChem (CID 21365322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).