4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one;oxolane

C11H20O4 — CID 144574344

IUPAC4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one;oxolane
SMILESC1CCOC1.O=C1CCC(O)(CO)CC1
InChIInChI=1S/C7H12O3.C4H8O/c8-5-7(10)3-1-6(9)2-4-7;1-2-4-5-3-1/h8,10H,1-5H2;1-4H2
InChIKeyMSOQSWBWOSOODA-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.65
Rot. Bonds1

About 4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one;oxolane

4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one;oxolane (PubChem CID 144574344) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one;oxolane.

Molecular Properties

Compound Name4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one;oxolane
PubChem CID144574344
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one;oxolane
SMILESC1CCOC1.O=C1CCC(O)(CO)CC1
InChIInChI=1S/C7H12O3.C4H8O/c8-5-7(10)3-1-6(9)2-4-7;1-2-4-5-3-1/h8,10H,1-5H2;1-4H2
InChIKeyMSOQSWBWOSOODA-UHFFFAOYSA-N
XLogP0.65
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Hydroxy-1-oxaspiro[4.5]decan-8-one
CID 59200776
4-(Butoxymethyl)-4-hydroxycyclohexan-1-one
CID 68045702
4-Hydroxy-4-(hydroxymethyl)cyclohexan-1-one
CID 70093342
4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexan-1-one
CID 89975159
4-(Hydroxymethyl)-4-methoxycyclohexan-1-one
CID 123237522
4-Hydroxy-4-(oxolan-3-yloxymethyl)cyclohexan-1-one
CID 123986923
4-Hydroxy-4-(propoxymethyl)cyclohexan-1-one
CID 79568103
4-(Ethoxymethyl)-4-hydroxycyclohexan-1-one
CID 79568104
4-Hydroxy-4-(propan-2-yloxymethyl)cyclohexan-1-one
CID 79568231

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one;oxolane?
The IUPAC name of 4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one;oxolane (CID 144574344) is 4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one;oxolane.
What is the SMILES notation for 4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one;oxolane?
The canonical SMILES for 4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one;oxolane is C1CCOC1.O=C1CCC(O)(CO)CC1.
What is the InChIKey of 4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one;oxolane?
The InChIKey is MSOQSWBWOSOODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3.C4H8O/c8-5-7(10)3-1-6(9)2-4-7;1-2-4-5-3-1/h8,10H,1-5H2;1-4H2.
What are the key properties of 4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one;oxolane?
4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one;oxolane has a molecular weight of 216.28 g/mol, XLogP of 0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one;oxolane is sourced from PubChem (CID 144574344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).