4,4,5,5,6,6-hexa(propan-2-yl)-1,3-dioxan-2-one

C22H42O3 — CID 164934214

IUPAC4,4,5,5,6,6-hexa(propan-2-yl)-1,3-dioxan-2-one
SMILESCC(C)C1(C(C)C)OC(=O)OC(C(C)C)(C(C)C)C1(C(C)C)C(C)C
InChIInChI=1S/C22H42O3/c1-13(2)20(14(3)4)21(15(5)6,16(7)8)24-19(23)25-22(20,17(9)10)18(11)12/h13-18H,1-12H3
InChIKeyAWRXBRHXPFFHAL-UHFFFAOYSA-N
MW354.58 g/mol
LogP6.55
Rot. Bonds6

About 4,4,5,5,6,6-hexa(propan-2-yl)-1,3-dioxan-2-one

4,4,5,5,6,6-hexa(propan-2-yl)-1,3-dioxan-2-one (PubChem CID 164934214) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is 4,4,5,5,6,6-hexa(propan-2-yl)-1,3-dioxan-2-one.

Molecular Properties

Compound Name4,4,5,5,6,6-hexa(propan-2-yl)-1,3-dioxan-2-one
PubChem CID164934214
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name4,4,5,5,6,6-hexa(propan-2-yl)-1,3-dioxan-2-one
SMILESCC(C)C1(C(C)C)OC(=O)OC(C(C)C)(C(C)C)C1(C(C)C)C(C)C
InChIInChI=1S/C22H42O3/c1-13(2)20(14(3)4)21(15(5)6,16(7)8)24-19(23)25-22(20,17(9)10)18(11)12/h13-18H,1-12H3
InChIKeyAWRXBRHXPFFHAL-UHFFFAOYSA-N
XLogP6.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,3-difluoropropan-2-yl)-4-(fluoromethyl)-1,3-dioxetan-2-one
CID 175396832
2-methyl-5-methylidene-2-propan-2-yl-1,3-dioxane-4,6-dione
CID 139694656
5-ethyl-1,3,6,8-tetraoxaspiro[3.4]octane-2,7-dione
CID 154679095
5-methylidene-4-(2-methylpropyl)-4-propan-2-yl-1,3-dioxolan-2-one
CID 134949090
3,6-dimethyl-6-propan-2-yloxan-2-one
CID 140976692
3-methyl-5,5-di(propan-2-yl)oxolan-2-one
CID 15522304
4,4,5,5-tetraphenyl-1,3-dioxolan-2-one
CID 86177862
4-amino-4-(2-aminopropan-2-yl)-1,3-dioxetan-2-one
CID 139820584
(5Z)-4-methyl-4-propan-2-yl-5-(2,2,2-trifluoroethylidene)-1,3-dioxolan-2-one
CID 11287523
sodium 4-oxo-5,5-di(propan-2-yl)-1,3-oxazol-2-olate
CID 23686635
4,4-dimethyl-6-propan-2-yl-1,3-dioxin-2-one
CID 69479764
3,4-di(propan-2-yl)cyclobut-3-ene-1,2-dione
CID 12555047

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6-hexa(propan-2-yl)-1,3-dioxan-2-one?
The IUPAC name of 4,4,5,5,6,6-hexa(propan-2-yl)-1,3-dioxan-2-one (CID 164934214) is 4,4,5,5,6,6-hexa(propan-2-yl)-1,3-dioxan-2-one.
What is the SMILES notation for 4,4,5,5,6,6-hexa(propan-2-yl)-1,3-dioxan-2-one?
The canonical SMILES for 4,4,5,5,6,6-hexa(propan-2-yl)-1,3-dioxan-2-one is CC(C)C1(C(C)C)OC(=O)OC(C(C)C)(C(C)C)C1(C(C)C)C(C)C.
What is the InChIKey of 4,4,5,5,6,6-hexa(propan-2-yl)-1,3-dioxan-2-one?
The InChIKey is AWRXBRHXPFFHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3/c1-13(2)20(14(3)4)21(15(5)6,16(7)8)24-19(23)25-22(20,17(9)10)18(11)12/h13-18H,1-12H3.
What are the key properties of 4,4,5,5,6,6-hexa(propan-2-yl)-1,3-dioxan-2-one?
4,4,5,5,6,6-hexa(propan-2-yl)-1,3-dioxan-2-one has a molecular weight of 354.58 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6-hexa(propan-2-yl)-1,3-dioxan-2-one is sourced from PubChem (CID 164934214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).