4,5,5,6-tetramethyl-1,1,1,4-tetra(propan-2-yloxy)heptane-2,3-dione

C23H44O6 — CID 141041792

IUPAC4,5,5,6-tetramethyl-1,1,1,4-tetra(propan-2-yloxy)heptane-2,3-dione
SMILESCC(C)OC(OC(C)C)(OC(C)C)C(=O)C(=O)C(C)(OC(C)C)C(C)(C)C(C)C
InChIInChI=1S/C23H44O6/c1-14(2)21(11,12)22(13,26-15(3)4)19(24)20(25)23(27-16(5)6,28-17(7)8)29-18(9)10/h14-18H,1-13H3
InChIKeyBHTRTIZXGGSDLV-UHFFFAOYSA-N
MW416.60 g/mol
LogP4.92
Rot. Bonds13

About 4,5,5,6-tetramethyl-1,1,1,4-tetra(propan-2-yloxy)heptane-2,3-dione

4,5,5,6-tetramethyl-1,1,1,4-tetra(propan-2-yloxy)heptane-2,3-dione (PubChem CID 141041792) has the molecular formula C23H44O6 and a molecular weight of 416.60 g/mol. Its IUPAC name is 4,5,5,6-tetramethyl-1,1,1,4-tetra(propan-2-yloxy)heptane-2,3-dione.

Molecular Properties

Compound Name4,5,5,6-tetramethyl-1,1,1,4-tetra(propan-2-yloxy)heptane-2,3-dione
PubChem CID141041792
Molecular FormulaC23H44O6
Molecular Weight416.60 g/mol
Exact Mass416.31
IUPAC Name4,5,5,6-tetramethyl-1,1,1,4-tetra(propan-2-yloxy)heptane-2,3-dione
SMILESCC(C)OC(OC(C)C)(OC(C)C)C(=O)C(=O)C(C)(OC(C)C)C(C)(C)C(C)C
InChIInChI=1S/C23H44O6/c1-14(2)21(11,12)22(13,26-15(3)4)19(24)20(25)23(27-16(5)6,28-17(7)8)29-18(9)10/h14-18H,1-13H3
InChIKeyBHTRTIZXGGSDLV-UHFFFAOYSA-N
XLogP4.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-difluoro-2,2,3-trimethyl-1-propan-2-yloxybutane
CID 131993511
propyl 2-methyl-2-propan-2-yloxypropanoate
CID 174484863
[3-methyl-2-(2-methylpropanoyloxy)butan-2-yl] 2-methylpropanoate
CID 19901577
(2-carbamoyloxy-3-methylbutan-2-yl) carbamate
CID 54113594
2-methyl-2-propan-2-yloxypropane;propan-2-ol
CID 88729747
2,5-bis(2-aminopropan-2-yloxy)hexane-3,4-dione
CID 163545555
5-(2,4-dimethyl-4-propan-2-yloxypentan-2-yl)oxy-4,5-dioxopentanoic acid
CID 167276105
acetyl 2,2-di(propan-2-yloxy)propanoate;alumane
CID 174256381
2-methyl-2-propan-2-yloxy-1-silylbutan-1-one
CID 173236358
[2-acetyl-3-oxo-1,1-di(propan-2-yloxy)butyl] acetate
CID 158728455
tert-butylperoxycarbonyloxy (2-methylpropan-2-yl)oxy carbonate
CID 154021556
dipropan-2-yl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 139989252

Frequently Asked Questions

What is the IUPAC name of 4,5,5,6-tetramethyl-1,1,1,4-tetra(propan-2-yloxy)heptane-2,3-dione?
The IUPAC name of 4,5,5,6-tetramethyl-1,1,1,4-tetra(propan-2-yloxy)heptane-2,3-dione (CID 141041792) is 4,5,5,6-tetramethyl-1,1,1,4-tetra(propan-2-yloxy)heptane-2,3-dione.
What is the SMILES notation for 4,5,5,6-tetramethyl-1,1,1,4-tetra(propan-2-yloxy)heptane-2,3-dione?
The canonical SMILES for 4,5,5,6-tetramethyl-1,1,1,4-tetra(propan-2-yloxy)heptane-2,3-dione is CC(C)OC(OC(C)C)(OC(C)C)C(=O)C(=O)C(C)(OC(C)C)C(C)(C)C(C)C.
What is the InChIKey of 4,5,5,6-tetramethyl-1,1,1,4-tetra(propan-2-yloxy)heptane-2,3-dione?
The InChIKey is BHTRTIZXGGSDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O6/c1-14(2)21(11,12)22(13,26-15(3)4)19(24)20(25)23(27-16(5)6,28-17(7)8)29-18(9)10/h14-18H,1-13H3.
What are the key properties of 4,5,5,6-tetramethyl-1,1,1,4-tetra(propan-2-yloxy)heptane-2,3-dione?
4,5,5,6-tetramethyl-1,1,1,4-tetra(propan-2-yloxy)heptane-2,3-dione has a molecular weight of 416.60 g/mol, XLogP of 4.92, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5,6-tetramethyl-1,1,1,4-tetra(propan-2-yloxy)heptane-2,3-dione is sourced from PubChem (CID 141041792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).