4-hydroxy-4-(propoxymethyl)cyclohexan-1-one

C10H18O3 — CID 79568103

IUPAC4-hydroxy-4-(propoxymethyl)cyclohexan-1-one
SMILESCCCOCC1(O)CCC(=O)CC1
InChIInChI=1S/C10H18O3/c1-2-7-13-8-10(12)5-3-9(11)4-6-10/h12H,2-8H2,1H3
InChIKeyRQKDAYLHIHAQMT-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.29
Rot. Bonds4

About 4-hydroxy-4-(propoxymethyl)cyclohexan-1-one

4-hydroxy-4-(propoxymethyl)cyclohexan-1-one (PubChem CID 79568103) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 4-hydroxy-4-(propoxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-hydroxy-4-(propoxymethyl)cyclohexan-1-one
PubChem CID79568103
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name4-hydroxy-4-(propoxymethyl)cyclohexan-1-one
SMILESCCCOCC1(O)CCC(=O)CC1
InChIInChI=1S/C10H18O3/c1-2-7-13-8-10(12)5-3-9(11)4-6-10/h12H,2-8H2,1H3
InChIKeyRQKDAYLHIHAQMT-UHFFFAOYSA-N
XLogP1.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-Hydroxy-2-methoxyethyl)cyclohexan-1-one
CID 58562744
4-(2-Hydroxy-2-methylpropoxy)-4-methylcyclohexanone
CID 67009890
2-[2-(2-Hydroxypropoxy)-3-methoxypropyl]cyclohexan-1-one
CID 67747966
4-(Butoxymethyl)-4-hydroxycyclohexan-1-one
CID 68045702
4-Hydroxy-4-(hydroxymethyl)cyclohexan-1-one
CID 70093342
4-Methoxy-4-(methoxymethyl)cyclohexanone
CID 85743131
4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexan-1-one
CID 89975159
5-Hydroxy-6-methoxy-5-methylhexan-2-one
CID 91393001
4-(Hydroxymethyl)-4-methoxycyclohexan-1-one
CID 123237522
4-Hydroxy-4-(oxolan-3-yloxymethyl)cyclohexan-1-one
CID 123986923
4-Hydroxy-4-(hydroxymethyl)cyclohexan-1-one;oxolane
CID 144574344
2-(2-Hydroxy-3-methoxypropyl)cyclohexan-1-one
CID 21868125

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(propoxymethyl)cyclohexan-1-one?
The IUPAC name of 4-hydroxy-4-(propoxymethyl)cyclohexan-1-one (CID 79568103) is 4-hydroxy-4-(propoxymethyl)cyclohexan-1-one.
What is the SMILES notation for 4-hydroxy-4-(propoxymethyl)cyclohexan-1-one?
The canonical SMILES for 4-hydroxy-4-(propoxymethyl)cyclohexan-1-one is CCCOCC1(O)CCC(=O)CC1.
What is the InChIKey of 4-hydroxy-4-(propoxymethyl)cyclohexan-1-one?
The InChIKey is RQKDAYLHIHAQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-2-7-13-8-10(12)5-3-9(11)4-6-10/h12H,2-8H2,1H3.
What are the key properties of 4-hydroxy-4-(propoxymethyl)cyclohexan-1-one?
4-hydroxy-4-(propoxymethyl)cyclohexan-1-one has a molecular weight of 186.25 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(propoxymethyl)cyclohexan-1-one is sourced from PubChem (CID 79568103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).