6-(2,2-dimethylpropyl)-4-hydroxyoxan-2-one

C10H18O3 — CID 59003855

IUPAC6-(2,2-dimethylpropyl)-4-hydroxyoxan-2-one
SMILESCC(C)(C)CC1CC(O)CC(=O)O1
InChIInChI=1S/C10H18O3/c1-10(2,3)6-8-4-7(11)5-9(12)13-8/h7-8,11H,4-6H2,1-3H3
InChIKeyQSFCUAUIYQPBDU-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.49
Rot. Bonds1

About 6-(2,2-dimethylpropyl)-4-hydroxyoxan-2-one

6-(2,2-dimethylpropyl)-4-hydroxyoxan-2-one (PubChem CID 59003855) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 6-(2,2-dimethylpropyl)-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name6-(2,2-dimethylpropyl)-4-hydroxyoxan-2-one
PubChem CID59003855
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name6-(2,2-dimethylpropyl)-4-hydroxyoxan-2-one
SMILESCC(C)(C)CC1CC(O)CC(=O)O1
InChIInChI=1S/C10H18O3/c1-10(2,3)6-8-4-7(11)5-9(12)13-8/h7-8,11H,4-6H2,1-3H3
InChIKeyQSFCUAUIYQPBDU-UHFFFAOYSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylpropyl)-4-hydroxyoxan-2-one?
The IUPAC name of 6-(2,2-dimethylpropyl)-4-hydroxyoxan-2-one (CID 59003855) is 6-(2,2-dimethylpropyl)-4-hydroxyoxan-2-one.
What is the SMILES notation for 6-(2,2-dimethylpropyl)-4-hydroxyoxan-2-one?
The canonical SMILES for 6-(2,2-dimethylpropyl)-4-hydroxyoxan-2-one is CC(C)(C)CC1CC(O)CC(=O)O1.
What is the InChIKey of 6-(2,2-dimethylpropyl)-4-hydroxyoxan-2-one?
The InChIKey is QSFCUAUIYQPBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-10(2,3)6-8-4-7(11)5-9(12)13-8/h7-8,11H,4-6H2,1-3H3.
What are the key properties of 6-(2,2-dimethylpropyl)-4-hydroxyoxan-2-one?
6-(2,2-dimethylpropyl)-4-hydroxyoxan-2-one has a molecular weight of 186.25 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylpropyl)-4-hydroxyoxan-2-one is sourced from PubChem (CID 59003855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).