4,5,6-tritert-butyl-3-propan-2-yloxan-2-one

C20H38O2 — CID 130271508

IUPAC4,5,6-tritert-butyl-3-propan-2-yloxan-2-one
SMILESCC(C)C1C(=O)OC(C(C)(C)C)C(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C20H38O2/c1-12(2)13-14(18(3,4)5)15(19(6,7)8)16(20(9,10)11)22-17(13)21/h12-16H,1-11H3
InChIKeyYVANFQNFGJYMKC-UHFFFAOYSA-N
MW310.52 g/mol
LogP5.55
Rot. Bonds1

About 4,5,6-tritert-butyl-3-propan-2-yloxan-2-one

4,5,6-tritert-butyl-3-propan-2-yloxan-2-one (PubChem CID 130271508) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 4,5,6-tritert-butyl-3-propan-2-yloxan-2-one.

Molecular Properties

Compound Name4,5,6-tritert-butyl-3-propan-2-yloxan-2-one
PubChem CID130271508
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name4,5,6-tritert-butyl-3-propan-2-yloxan-2-one
SMILESCC(C)C1C(=O)OC(C(C)(C)C)C(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C20H38O2/c1-12(2)13-14(18(3,4)5)15(19(6,7)8)16(20(9,10)11)22-17(13)21/h12-16H,1-11H3
InChIKeyYVANFQNFGJYMKC-UHFFFAOYSA-N
XLogP5.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-tritert-butyl-3-propan-2-yloxan-2-one?
The IUPAC name of 4,5,6-tritert-butyl-3-propan-2-yloxan-2-one (CID 130271508) is 4,5,6-tritert-butyl-3-propan-2-yloxan-2-one.
What is the SMILES notation for 4,5,6-tritert-butyl-3-propan-2-yloxan-2-one?
The canonical SMILES for 4,5,6-tritert-butyl-3-propan-2-yloxan-2-one is CC(C)C1C(=O)OC(C(C)(C)C)C(C(C)(C)C)C1C(C)(C)C.
What is the InChIKey of 4,5,6-tritert-butyl-3-propan-2-yloxan-2-one?
The InChIKey is YVANFQNFGJYMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-12(2)13-14(18(3,4)5)15(19(6,7)8)16(20(9,10)11)22-17(13)21/h12-16H,1-11H3.
What are the key properties of 4,5,6-tritert-butyl-3-propan-2-yloxan-2-one?
4,5,6-tritert-butyl-3-propan-2-yloxan-2-one has a molecular weight of 310.52 g/mol, XLogP of 5.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-tritert-butyl-3-propan-2-yloxan-2-one is sourced from PubChem (CID 130271508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).