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

C9H16O3 — CID 13198446

IUPAC2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one
SMILESCC(C)CC1OC(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
InChIKeyBOAAVKLEAMHGFV-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.71
Rot. Bonds2

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

2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one (PubChem CID 13198446) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one.

Molecular Properties

Compound Name2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one
PubChem CID13198446
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one
SMILESCC(C)CC1OC(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
InChIKeyBOAAVKLEAMHGFV-UHFFFAOYSA-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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Related Compounds

2-t-Butyl-5-propyl-[1,3]dioxolan-4-one
CID 545784
(5S)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-one
CID 13198443
2-Hydroxyisocaproic acid, methyl ether, methyl ester
CID 21366366
Ethyl 2-acetoxy-4-methyl-pentanoate
CID 85344622
(2S,5S)-2-tert-butyl-5-(propan-2-yl)-1,3-dioxolan-4-one
CID 11332890
Methyl 2-acetyloxy-4-methylpentanoate
CID 14875689
Iytddiheqoblku-uhfffaoysa-
CID 13198442
Ethyl 2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propanoate
CID 14427563
2-Methyl-1-(2-methyl-1,3-dioxolan-2-yl)butan-1-one
CID 12296894
2-Methylbutyl tetrahydro-furoate
CID 129807712
2-(1-Ethylpropyl)-5-methyl-1,3-dioxolan-4-one
CID 275512
2-t-Butyl-5-methyl-5-propyl-[1,3]dioxolan-4-one
CID 560195

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one?
The IUPAC name of 2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one (CID 13198446) is 2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one.
What is the SMILES notation for 2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one?
The canonical SMILES for 2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one is CC(C)CC1OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one?
The InChIKey is BOAAVKLEAMHGFV-UHFFFAOYSA-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.
What are the key properties of 2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one?
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 2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one is sourced from PubChem (CID 13198446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).