4-tert-butyl-5-(3-methylbutan-2-yl)-1,3-dioxolane

C12H24O2 — CID 163520242

IUPAC4-tert-butyl-5-(3-methylbutan-2-yl)-1,3-dioxolane
SMILESCC(C)C(C)C1OCOC1C(C)(C)C
InChIInChI=1S/C12H24O2/c1-8(2)9(3)10-11(12(4,5)6)14-7-13-10/h8-11H,7H2,1-6H3
InChIKeyDKEQFXYIFZDMBP-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.07
Rot. Bonds2

About 4-tert-butyl-5-(3-methylbutan-2-yl)-1,3-dioxolane

4-tert-butyl-5-(3-methylbutan-2-yl)-1,3-dioxolane (PubChem CID 163520242) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 4-tert-butyl-5-(3-methylbutan-2-yl)-1,3-dioxolane.

Molecular Properties

Compound Name4-tert-butyl-5-(3-methylbutan-2-yl)-1,3-dioxolane
PubChem CID163520242
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name4-tert-butyl-5-(3-methylbutan-2-yl)-1,3-dioxolane
SMILESCC(C)C(C)C1OCOC1C(C)(C)C
InChIInChI=1S/C12H24O2/c1-8(2)9(3)10-11(12(4,5)6)14-7-13-10/h8-11H,7H2,1-6H3
InChIKeyDKEQFXYIFZDMBP-UHFFFAOYSA-N
XLogP3.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4S,5S)-4,5-di(propan-2-yl)-1,3-dioxolane
CID 23266361
4-tert-butyl-2,2-dimethyl-5-(3-methylbutan-2-yl)-1,3-dioxolane
CID 167095514
5-propan-2-yl-1,3-dioxolane-4-thiol
CID 147684121
3-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 164706309
2,3-ditert-butyl-1,4-dioxaspiro[4.4]nonane
CID 140637445
2,3-ditert-butyloxolane
CID 58782145
(4R,5S)-4-tert-butyl-5-propan-2-yl-1,3-dioxolan-2-one
CID 135210558
4-propan-2-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
CID 123658879
(4S,5R)-2-tert-butyloxane-3,4,5-triol
CID 118459215
2-(3-methylbutan-2-yl)oxan-4-one
CID 131153945
1,2-ditert-butylcyclopropane;2,3-ditert-butyloxirane
CID 157284508
N-(3-methoxy-3-methylbutyl)-3-(3-methylbutan-2-yl)oxiran-2-amine
CID 91465673

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(3-methylbutan-2-yl)-1,3-dioxolane?
The IUPAC name of 4-tert-butyl-5-(3-methylbutan-2-yl)-1,3-dioxolane (CID 163520242) is 4-tert-butyl-5-(3-methylbutan-2-yl)-1,3-dioxolane.
What is the SMILES notation for 4-tert-butyl-5-(3-methylbutan-2-yl)-1,3-dioxolane?
The canonical SMILES for 4-tert-butyl-5-(3-methylbutan-2-yl)-1,3-dioxolane is CC(C)C(C)C1OCOC1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-(3-methylbutan-2-yl)-1,3-dioxolane?
The InChIKey is DKEQFXYIFZDMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-8(2)9(3)10-11(12(4,5)6)14-7-13-10/h8-11H,7H2,1-6H3.
What are the key properties of 4-tert-butyl-5-(3-methylbutan-2-yl)-1,3-dioxolane?
4-tert-butyl-5-(3-methylbutan-2-yl)-1,3-dioxolane has a molecular weight of 200.32 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(3-methylbutan-2-yl)-1,3-dioxolane is sourced from PubChem (CID 163520242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).