5-[(2-tert-butyl-2-methyl-1,3-dioxolan-4-yl)methyl]-1,3-benzodioxole

C16H22O4 — CID 54325794

IUPAC5-[(2-tert-butyl-2-methyl-1,3-dioxolan-4-yl)methyl]-1,3-benzodioxole
SMILESCC(C)(C)C1(C)OCC(Cc2ccc3c(c2)OCO3)O1
InChIInChI=1S/C16H22O4/c1-15(2,3)16(4)19-9-12(20-16)7-11-5-6-13-14(8-11)18-10-17-13/h5-6,8,12H,7,9-10H2,1-4H3
InChIKeySUVAQQABFLNLRM-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.14
Rot. Bonds2

About 5-[(2-tert-butyl-2-methyl-1,3-dioxolan-4-yl)methyl]-1,3-benzodioxole

5-[(2-tert-butyl-2-methyl-1,3-dioxolan-4-yl)methyl]-1,3-benzodioxole (PubChem CID 54325794) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 5-[(2-tert-butyl-2-methyl-1,3-dioxolan-4-yl)methyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(2-tert-butyl-2-methyl-1,3-dioxolan-4-yl)methyl]-1,3-benzodioxole
PubChem CID54325794
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name5-[(2-tert-butyl-2-methyl-1,3-dioxolan-4-yl)methyl]-1,3-benzodioxole
SMILESCC(C)(C)C1(C)OCC(Cc2ccc3c(c2)OCO3)O1
InChIInChI=1S/C16H22O4/c1-15(2,3)16(4)19-9-12(20-16)7-11-5-6-13-14(8-11)18-10-17-13/h5-6,8,12H,7,9-10H2,1-4H3
InChIKeySUVAQQABFLNLRM-UHFFFAOYSA-N
XLogP3.14
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)propan-2-ol;5-(oxiran-2-ylmethyl)-1,3-benzodioxole
CID 174391845
1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol
CID 82127616
5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole
CID 153168719
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
1-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-2-ol
CID 82023642
5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3741392
3-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-2,5-dione
CID 82159047
5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 584644
5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole
CID 162953579
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352053
N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide
CID 55160343
4-(1,3-benzodioxol-5-ylmethyl)piperidine
CID 17039498

Frequently Asked Questions

What is the IUPAC name of 5-[(2-tert-butyl-2-methyl-1,3-dioxolan-4-yl)methyl]-1,3-benzodioxole?
The IUPAC name of 5-[(2-tert-butyl-2-methyl-1,3-dioxolan-4-yl)methyl]-1,3-benzodioxole (CID 54325794) is 5-[(2-tert-butyl-2-methyl-1,3-dioxolan-4-yl)methyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(2-tert-butyl-2-methyl-1,3-dioxolan-4-yl)methyl]-1,3-benzodioxole?
The canonical SMILES for 5-[(2-tert-butyl-2-methyl-1,3-dioxolan-4-yl)methyl]-1,3-benzodioxole is CC(C)(C)C1(C)OCC(Cc2ccc3c(c2)OCO3)O1.
What is the InChIKey of 5-[(2-tert-butyl-2-methyl-1,3-dioxolan-4-yl)methyl]-1,3-benzodioxole?
The InChIKey is SUVAQQABFLNLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-15(2,3)16(4)19-9-12(20-16)7-11-5-6-13-14(8-11)18-10-17-13/h5-6,8,12H,7,9-10H2,1-4H3.
What are the key properties of 5-[(2-tert-butyl-2-methyl-1,3-dioxolan-4-yl)methyl]-1,3-benzodioxole?
5-[(2-tert-butyl-2-methyl-1,3-dioxolan-4-yl)methyl]-1,3-benzodioxole has a molecular weight of 278.35 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-tert-butyl-2-methyl-1,3-dioxolan-4-yl)methyl]-1,3-benzodioxole is sourced from PubChem (CID 54325794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).