2-tert-butyl-5-methyl-5-propyl-1,3-dioxolan-4-one

C11H20O3 — CID 560195

IUPAC2-tert-butyl-5-methyl-5-propyl-1,3-dioxolan-4-one
SMILESCCCC1(C)OC(C(C)(C)C)OC1=O
InChIInChI=1S/C11H20O3/c1-6-7-11(5)8(12)13-9(14-11)10(2,3)4/h9H,6-7H2,1-5H3
InChIKeyQLIBKJGWNMPHAI-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.49
Rot. Bonds2

About 2-tert-butyl-5-methyl-5-propyl-1,3-dioxolan-4-one

2-tert-butyl-5-methyl-5-propyl-1,3-dioxolan-4-one (PubChem CID 560195) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-5-propyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-5-propyl-1,3-dioxolan-4-one
PubChem CID560195
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name2-tert-butyl-5-methyl-5-propyl-1,3-dioxolan-4-one
SMILESCCCC1(C)OC(C(C)(C)C)OC1=O
InChIInChI=1S/C11H20O3/c1-6-7-11(5)8(12)13-9(14-11)10(2,3)4/h9H,6-7H2,1-5H3
InChIKeyQLIBKJGWNMPHAI-UHFFFAOYSA-N
XLogP2.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.49
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
(2S,5S)-2-tert-butyl-5-(propan-2-yl)-1,3-dioxolan-4-one
CID 11332890
(2S,5R)-2-(tert-butyl)-5-ethyl-5-methyl-1,3-dioxolan-4-one
CID 12860595
1,3-Dioxolan-4-one, 2-(1,1-dimethylethyl)-5-heptyl-5-methyl
CID 588520
(2S,5S)-2-tert-butyl-5-ethyl-5-methyl-1,3-dioxolan-4-one
CID 134936788
Boaavkleamhgfv-uhfffaoysa-
CID 13198446
(5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one
CID 13198447
2-Tert-butyl-5,5-dimethyl-1,3-dioxolan-4-one
CID 60171149
1,3-Dioxolan-4-one, 2-(1,1-dimethylethyl)-5-(1-methylethyl)-, (2S-cis)-
CID 91701869
(2R,5R)-2-tert-butyl-5-ethyl-1,3-dioxolan-4-one
CID 10953988
(2S,5S)-2-tert-butyl-5-methyl-5-propan-2-yl-1,3-dioxolan-4-one
CID 11446973
2-Tert-butyl-5-ethyl-5-methyl-1,3-dioxolan-4-one
CID 12860594

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-5-propyl-1,3-dioxolan-4-one?
The IUPAC name of 2-tert-butyl-5-methyl-5-propyl-1,3-dioxolan-4-one (CID 560195) is 2-tert-butyl-5-methyl-5-propyl-1,3-dioxolan-4-one.
What is the SMILES notation for 2-tert-butyl-5-methyl-5-propyl-1,3-dioxolan-4-one?
The canonical SMILES for 2-tert-butyl-5-methyl-5-propyl-1,3-dioxolan-4-one is CCCC1(C)OC(C(C)(C)C)OC1=O.
What is the InChIKey of 2-tert-butyl-5-methyl-5-propyl-1,3-dioxolan-4-one?
The InChIKey is QLIBKJGWNMPHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-6-7-11(5)8(12)13-9(14-11)10(2,3)4/h9H,6-7H2,1-5H3.
What are the key properties of 2-tert-butyl-5-methyl-5-propyl-1,3-dioxolan-4-one?
2-tert-butyl-5-methyl-5-propyl-1,3-dioxolan-4-one has a molecular weight of 200.28 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-5-propyl-1,3-dioxolan-4-one is sourced from PubChem (CID 560195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).