1-[4-(1,1-dihydroxyethyl)cyclohexyl]propan-2-one

C11H20O3 — CID 174392366

IUPAC1-[4-(1,1-dihydroxyethyl)cyclohexyl]propan-2-one
SMILESCC(=O)CC1CCC(C(C)(O)O)CC1
InChIInChI=1S/C11H20O3/c1-8(12)7-9-3-5-10(6-4-9)11(2,13)14/h9-10,13-14H,3-7H2,1-2H3
InChIKeyOGAOMYIQGVXIHC-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.47
Rot. Bonds3

About 1-[4-(1,1-dihydroxyethyl)cyclohexyl]propan-2-one

1-[4-(1,1-dihydroxyethyl)cyclohexyl]propan-2-one (PubChem CID 174392366) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-[4-(1,1-dihydroxyethyl)cyclohexyl]propan-2-one.

Molecular Properties

Compound Name1-[4-(1,1-dihydroxyethyl)cyclohexyl]propan-2-one
PubChem CID174392366
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name1-[4-(1,1-dihydroxyethyl)cyclohexyl]propan-2-one
SMILESCC(=O)CC1CCC(C(C)(O)O)CC1
InChIInChI=1S/C11H20O3/c1-8(12)7-9-3-5-10(6-4-9)11(2,13)14/h9-10,13-14H,3-7H2,1-2H3
InChIKeyOGAOMYIQGVXIHC-UHFFFAOYSA-N
XLogP1.47
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dihydroxyethyl)cyclohexyl]propan-2-one?
The IUPAC name of 1-[4-(1,1-dihydroxyethyl)cyclohexyl]propan-2-one (CID 174392366) is 1-[4-(1,1-dihydroxyethyl)cyclohexyl]propan-2-one.
What is the SMILES notation for 1-[4-(1,1-dihydroxyethyl)cyclohexyl]propan-2-one?
The canonical SMILES for 1-[4-(1,1-dihydroxyethyl)cyclohexyl]propan-2-one is CC(=O)CC1CCC(C(C)(O)O)CC1.
What is the InChIKey of 1-[4-(1,1-dihydroxyethyl)cyclohexyl]propan-2-one?
The InChIKey is OGAOMYIQGVXIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-8(12)7-9-3-5-10(6-4-9)11(2,13)14/h9-10,13-14H,3-7H2,1-2H3.
What are the key properties of 1-[4-(1,1-dihydroxyethyl)cyclohexyl]propan-2-one?
1-[4-(1,1-dihydroxyethyl)cyclohexyl]propan-2-one has a molecular weight of 200.28 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dihydroxyethyl)cyclohexyl]propan-2-one is sourced from PubChem (CID 174392366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).