(5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one

C9H16O3 — CID 13198447

IUPAC(5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one
SMILESCC(C)C[C@@H]1OC(C)(C)OC1=O
InChIInChI=1S/C9H16O3/c1-6(2)5-7-8(10)12-9(3,4)11-7/h6-7H,5H2,1-4H3/t7-/m0/s1
InChIKeyBOAAVKLEAMHGFV-ZETCQYMHSA-N
MW172.22 g/mol
LogP1.71
Rot. Bonds2

About (5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one

(5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one (PubChem CID 13198447) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one
PubChem CID13198447
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one
SMILESCC(C)C[C@@H]1OC(C)(C)OC1=O
InChIInChI=1S/C9H16O3/c1-6(2)5-7-8(10)12-9(3,4)11-7/h6-7H,5H2,1-4H3/t7-/m0/s1
InChIKeyBOAAVKLEAMHGFV-ZETCQYMHSA-N
XLogP1.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one?
The IUPAC name of (5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one (CID 13198447) is (5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one.
What is the SMILES notation for (5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one?
The canonical SMILES for (5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one is CC(C)C[C@@H]1OC(C)(C)OC1=O.
What is the InChIKey of (5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one?
The InChIKey is BOAAVKLEAMHGFV-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(2)5-7-8(10)12-9(3,4)11-7/h6-7H,5H2,1-4H3/t7-/m0/s1.
What are the key properties of (5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one?
(5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one has a molecular weight of 172.22 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one is sourced from PubChem (CID 13198447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).