2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentan-3-one

C12H22O3 — CID 54227088

IUPAC2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentan-3-one
SMILESCCC(=O)C(C)(C)[C@H]1CCOC(C)(C)O1
InChIInChI=1S/C12H22O3/c1-6-9(13)11(2,3)10-7-8-14-12(4,5)15-10/h10H,6-8H2,1-5H3/t10-/m1/s1
InChIKeyQGPKAFNRXHKSMT-SNVBAGLBSA-N
MW214.30 g/mol
LogP2.53
Rot. Bonds3

About 2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentan-3-one

2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentan-3-one (PubChem CID 54227088) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentan-3-one.

Molecular Properties

Compound Name2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentan-3-one
PubChem CID54227088
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentan-3-one
SMILESCCC(=O)C(C)(C)[C@H]1CCOC(C)(C)O1
InChIInChI=1S/C12H22O3/c1-6-9(13)11(2,3)10-7-8-14-12(4,5)15-10/h10H,6-8H2,1-5H3/t10-/m1/s1
InChIKeyQGPKAFNRXHKSMT-SNVBAGLBSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentan-3-one?
The IUPAC name of 2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentan-3-one (CID 54227088) is 2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentan-3-one.
What is the SMILES notation for 2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentan-3-one?
The canonical SMILES for 2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentan-3-one is CCC(=O)C(C)(C)[C@H]1CCOC(C)(C)O1.
What is the InChIKey of 2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentan-3-one?
The InChIKey is QGPKAFNRXHKSMT-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H22O3/c1-6-9(13)11(2,3)10-7-8-14-12(4,5)15-10/h10H,6-8H2,1-5H3/t10-/m1/s1.
What are the key properties of 2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentan-3-one?
2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentan-3-one has a molecular weight of 214.30 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentan-3-one is sourced from PubChem (CID 54227088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).