2-tert-butyl-6-methyl-6-octyl-1,3-dioxan-4-one

C17H32O3 — CID 602415

IUPAC2-tert-butyl-6-methyl-6-octyl-1,3-dioxan-4-one
SMILESCCCCCCCCC1(C)CC(=O)OC(C(C)(C)C)O1
InChIInChI=1S/C17H32O3/c1-6-7-8-9-10-11-12-17(5)13-14(18)19-15(20-17)16(2,3)4/h15H,6-13H2,1-5H3
InChIKeyCIKCMLKVOONUDY-UHFFFAOYSA-N
MW284.44 g/mol
LogP4.83
Rot. Bonds7

About 2-tert-butyl-6-methyl-6-octyl-1,3-dioxan-4-one

2-tert-butyl-6-methyl-6-octyl-1,3-dioxan-4-one (PubChem CID 602415) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is 2-tert-butyl-6-methyl-6-octyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-methyl-6-octyl-1,3-dioxan-4-one
PubChem CID602415
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name2-tert-butyl-6-methyl-6-octyl-1,3-dioxan-4-one
SMILESCCCCCCCCC1(C)CC(=O)OC(C(C)(C)C)O1
InChIInChI=1S/C17H32O3/c1-6-7-8-9-10-11-12-17(5)13-14(18)19-15(20-17)16(2,3)4/h15H,6-13H2,1-5H3
InChIKeyCIKCMLKVOONUDY-UHFFFAOYSA-N
XLogP4.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-methyl-6-octyl-1,3-dioxan-4-one?
The IUPAC name of 2-tert-butyl-6-methyl-6-octyl-1,3-dioxan-4-one (CID 602415) is 2-tert-butyl-6-methyl-6-octyl-1,3-dioxan-4-one.
What is the SMILES notation for 2-tert-butyl-6-methyl-6-octyl-1,3-dioxan-4-one?
The canonical SMILES for 2-tert-butyl-6-methyl-6-octyl-1,3-dioxan-4-one is CCCCCCCCC1(C)CC(=O)OC(C(C)(C)C)O1.
What is the InChIKey of 2-tert-butyl-6-methyl-6-octyl-1,3-dioxan-4-one?
The InChIKey is CIKCMLKVOONUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-6-7-8-9-10-11-12-17(5)13-14(18)19-15(20-17)16(2,3)4/h15H,6-13H2,1-5H3.
What are the key properties of 2-tert-butyl-6-methyl-6-octyl-1,3-dioxan-4-one?
2-tert-butyl-6-methyl-6-octyl-1,3-dioxan-4-one has a molecular weight of 284.44 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-methyl-6-octyl-1,3-dioxan-4-one is sourced from PubChem (CID 602415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).