5-(hydroxymethyl)-5-methyloxan-2-one

C7H12O3 — CID 172868556

IUPAC5-(hydroxymethyl)-5-methyloxan-2-one
SMILESCC1(CO)CCC(=O)OC1
InChIInChI=1S/C7H12O3/c1-7(4-8)3-2-6(9)10-5-7/h8H,2-5H2,1H3
InChIKeyUNVBSECJIOBOMY-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.32
Rot. Bonds1

About 5-(hydroxymethyl)-5-methyloxan-2-one

5-(hydroxymethyl)-5-methyloxan-2-one (PubChem CID 172868556) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 5-(hydroxymethyl)-5-methyloxan-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-5-methyloxan-2-one
PubChem CID172868556
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name5-(hydroxymethyl)-5-methyloxan-2-one
SMILESCC1(CO)CCC(=O)OC1
InChIInChI=1S/C7H12O3/c1-7(4-8)3-2-6(9)10-5-7/h8H,2-5H2,1H3
InChIKeyUNVBSECJIOBOMY-UHFFFAOYSA-N
XLogP0.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-5-(hydroxymethyl)-5-methylpiperidin-2-one
CID 125181047
3,3,12,12-tetramethyl-1,5,10,14-tetraoxacyclooctadecane-6,9,15,18-tetrone
CID 604363
methyl 3-(hydroxymethyl)-3-methyl-7,11-dioxo-1,5-dioxacycloundecane-6-carboxylate
CID 10613314
diethyl 6-oxooxane-3,3-dicarboxylate
CID 172560862
3,3-dimethyl-1,5-dioxacyclohexadecane-6,16-dione
CID 70605767
(6S)-6-(hydroxymethyl)-6-methyloxan-2-one
CID 14165937
3,3-dimethyloxane-2,6-dione;ethanol
CID 158820493
5-ethenyl-5-(hydroxymethyl)oxolan-2-one
CID 23256316
(6R)-6-(hydroxymethyl)-6-methyloxan-2-one
CID 129388764
4-hydroxy-3,3-dimethyl-1-oxa-4-azacyclododecan-12-one
CID 145473671
5,5-dimethyloxocane-2,6-dione
CID 134516022
(2,5-dimethyl-1,3,2-dioxaborinan-5-yl)methanol
CID 123875514

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-5-methyloxan-2-one?
The IUPAC name of 5-(hydroxymethyl)-5-methyloxan-2-one (CID 172868556) is 5-(hydroxymethyl)-5-methyloxan-2-one.
What is the SMILES notation for 5-(hydroxymethyl)-5-methyloxan-2-one?
The canonical SMILES for 5-(hydroxymethyl)-5-methyloxan-2-one is CC1(CO)CCC(=O)OC1.
What is the InChIKey of 5-(hydroxymethyl)-5-methyloxan-2-one?
The InChIKey is UNVBSECJIOBOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-7(4-8)3-2-6(9)10-5-7/h8H,2-5H2,1H3.
What are the key properties of 5-(hydroxymethyl)-5-methyloxan-2-one?
5-(hydroxymethyl)-5-methyloxan-2-one has a molecular weight of 144.17 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-5-methyloxan-2-one is sourced from PubChem (CID 172868556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).