8,8-dicyclohexyl-8-hydroxyoct-6-yn-2-one

C20H32O2 — CID 71613081

IUPAC8,8-dicyclohexyl-8-hydroxyoct-6-yn-2-one
SMILESCC(=O)CCCC#CC(O)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C20H32O2/c1-17(21)11-5-4-10-16-20(22,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h18-19,22H,2-9,11-15H2,1H3
InChIKeyQXRKXBNJHPJCID-UHFFFAOYSA-N
MW304.47 g/mol
LogP4.64
Rot. Bonds5

About 8,8-dicyclohexyl-8-hydroxyoct-6-yn-2-one

8,8-dicyclohexyl-8-hydroxyoct-6-yn-2-one (PubChem CID 71613081) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 8,8-dicyclohexyl-8-hydroxyoct-6-yn-2-one.

Molecular Properties

Compound Name8,8-dicyclohexyl-8-hydroxyoct-6-yn-2-one
PubChem CID71613081
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name8,8-dicyclohexyl-8-hydroxyoct-6-yn-2-one
SMILESCC(=O)CCCC#CC(O)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C20H32O2/c1-17(21)11-5-4-10-16-20(22,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h18-19,22H,2-9,11-15H2,1H3
InChIKeyQXRKXBNJHPJCID-UHFFFAOYSA-N
XLogP4.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

5-cyclopentylpentan-2-one
CID 18433881
(1S)-1-bromo-1-cyclohexylpentadec-2-yn-1-ol
CID 91036149
9-oxodec-4-ynoic acid
CID 12893740
1-cyclobutylheptane-1,6-dione
CID 59531069
1,1-dicyclohexyl-1-hydroxypropan-2-one
CID 102386350
1-cyclobutylnonane-1,8-dione
CID 70928486
trideca-6,12-diyn-2-one
CID 14736662
6-cycloheptyloxyhexan-2-one
CID 61069930
1-cyclohexylhex-5-yn-1-one
CID 10354296
butane;butylcyclohexane;pentan-2-one
CID 142809149
cyclohexane;heptan-2-one
CID 159731064
7,7,7-trihydroxyheptan-2-one
CID 87744670

Frequently Asked Questions

What is the IUPAC name of 8,8-dicyclohexyl-8-hydroxyoct-6-yn-2-one?
The IUPAC name of 8,8-dicyclohexyl-8-hydroxyoct-6-yn-2-one (CID 71613081) is 8,8-dicyclohexyl-8-hydroxyoct-6-yn-2-one.
What is the SMILES notation for 8,8-dicyclohexyl-8-hydroxyoct-6-yn-2-one?
The canonical SMILES for 8,8-dicyclohexyl-8-hydroxyoct-6-yn-2-one is CC(=O)CCCC#CC(O)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 8,8-dicyclohexyl-8-hydroxyoct-6-yn-2-one?
The InChIKey is QXRKXBNJHPJCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-17(21)11-5-4-10-16-20(22,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h18-19,22H,2-9,11-15H2,1H3.
What are the key properties of 8,8-dicyclohexyl-8-hydroxyoct-6-yn-2-one?
8,8-dicyclohexyl-8-hydroxyoct-6-yn-2-one has a molecular weight of 304.47 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dicyclohexyl-8-hydroxyoct-6-yn-2-one is sourced from PubChem (CID 71613081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).