2-tert-butyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one

C12H18O3 — CID 580606

IUPAC2-tert-butyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
SMILESCC(C)(C)C1OC(=O)C2=C(CCCC2)O1
InChIInChI=1S/C12H18O3/c1-12(2,3)11-14-9-7-5-4-6-8(9)10(13)15-11/h11H,4-7H2,1-3H3
InChIKeyCUUUOAYQRVRQOY-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.76
Rot. Bonds

About 2-tert-butyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one

2-tert-butyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one (PubChem CID 580606) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-tert-butyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name2-tert-butyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
PubChem CID580606
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-tert-butyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
SMILESCC(C)(C)C1OC(=O)C2=C(CCCC2)O1
InChIInChI=1S/C12H18O3/c1-12(2,3)11-14-9-7-5-4-6-8(9)10(13)15-11/h11H,4-7H2,1-3H3
InChIKeyCUUUOAYQRVRQOY-UHFFFAOYSA-N
XLogP2.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-Dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
CID 11344377
Ethyl 2-(methoxymethoxy)cyclohexene-1-carboxylate
CID 131851758
2-tert-butyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one
CID 573789
2-Tert-butyl-5-methyl-6,7,8,8a-tetrahydro-1,3-benzodioxin-4-one
CID 578541
Cyclopenta-1,3-dioxin-4(5H)-one, 2-(1,1-dimethylethyl)-6,7-dihydro-, (S)-
CID 14382704
4H-1,3-Benzodioxin-4-one, 2-(1,1-dimethylethyl)-6,7,8,8a-tetrahydro-5-methyl-, (2S-trans)-
CID 22216208
2,2-Dimethyl-5,6,7,8,9,10-hexahydro-[4H]-cycloocta-1,3-dioxin-4-one
CID 21477262
Ethyl 2-methoxycyclohex-1-ene-1-carboxylate
CID 71382473
6-(2,2,5-Trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal
CID 123249896
8-[(2,2-Dimethyl-4-oxo-5,6,7,8-tetrahydro-1,3-benzodioxin-8-yl)oxy]-2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
CID 10691048
8-Hydroperoxy-2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
CID 10703823
2-Tert-butyl-6-methyl-5-propyl-1,3-dioxin-4-one
CID 14739289

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
The IUPAC name of 2-tert-butyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one (CID 580606) is 2-tert-butyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one.
What is the SMILES notation for 2-tert-butyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
The canonical SMILES for 2-tert-butyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one is CC(C)(C)C1OC(=O)C2=C(CCCC2)O1.
What is the InChIKey of 2-tert-butyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
The InChIKey is CUUUOAYQRVRQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-12(2,3)11-14-9-7-5-4-6-8(9)10(13)15-11/h11H,4-7H2,1-3H3.
What are the key properties of 2-tert-butyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
2-tert-butyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one has a molecular weight of 210.27 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one is sourced from PubChem (CID 580606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).