1-(4-hydroxyoxolan-3-yl)-3,3-dimethylbutan-2-one

C10H18O3 — CID 130502883

IUPAC1-(4-hydroxyoxolan-3-yl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CC1COCC1O
InChIInChI=1S/C10H18O3/c1-10(2,3)9(12)4-7-5-13-6-8(7)11/h7-8,11H,4-6H2,1-3H3
InChIKeyGGFBSNNWVFUNFU-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.00
Rot. Bonds2

About 1-(4-hydroxyoxolan-3-yl)-3,3-dimethylbutan-2-one

1-(4-hydroxyoxolan-3-yl)-3,3-dimethylbutan-2-one (PubChem CID 130502883) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-(4-hydroxyoxolan-3-yl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(4-hydroxyoxolan-3-yl)-3,3-dimethylbutan-2-one
PubChem CID130502883
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name1-(4-hydroxyoxolan-3-yl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CC1COCC1O
InChIInChI=1S/C10H18O3/c1-10(2,3)9(12)4-7-5-13-6-8(7)11/h7-8,11H,4-6H2,1-3H3
InChIKeyGGFBSNNWVFUNFU-UHFFFAOYSA-N
XLogP1.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyoxolan-3-yl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(4-hydroxyoxolan-3-yl)-3,3-dimethylbutan-2-one (CID 130502883) is 1-(4-hydroxyoxolan-3-yl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(4-hydroxyoxolan-3-yl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(4-hydroxyoxolan-3-yl)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CC1COCC1O.
What is the InChIKey of 1-(4-hydroxyoxolan-3-yl)-3,3-dimethylbutan-2-one?
The InChIKey is GGFBSNNWVFUNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-10(2,3)9(12)4-7-5-13-6-8(7)11/h7-8,11H,4-6H2,1-3H3.
What are the key properties of 1-(4-hydroxyoxolan-3-yl)-3,3-dimethylbutan-2-one?
1-(4-hydroxyoxolan-3-yl)-3,3-dimethylbutan-2-one has a molecular weight of 186.25 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyoxolan-3-yl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 130502883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).