2-methyl-6-propan-2-yloxy-5,5-bis(propan-2-yloxymethyl)hexan-3-one

C18H36O4 — CID 159574495

IUPAC2-methyl-6-propan-2-yloxy-5,5-bis(propan-2-yloxymethyl)hexan-3-one
SMILESCC(C)OCC(COC(C)C)(COC(C)C)CC(=O)C(C)C
InChIInChI=1S/C18H36O4/c1-13(2)17(19)9-18(10-20-14(3)4,11-21-15(5)6)12-22-16(7)8/h13-16H,9-12H2,1-8H3
InChIKeyOCHUPGWNCPNRHX-UHFFFAOYSA-N
MW316.48 g/mol
LogP3.86
Rot. Bonds12

About 2-methyl-6-propan-2-yloxy-5,5-bis(propan-2-yloxymethyl)hexan-3-one

2-methyl-6-propan-2-yloxy-5,5-bis(propan-2-yloxymethyl)hexan-3-one (PubChem CID 159574495) has the molecular formula C18H36O4 and a molecular weight of 316.48 g/mol. Its IUPAC name is 2-methyl-6-propan-2-yloxy-5,5-bis(propan-2-yloxymethyl)hexan-3-one.

Molecular Properties

Compound Name2-methyl-6-propan-2-yloxy-5,5-bis(propan-2-yloxymethyl)hexan-3-one
PubChem CID159574495
Molecular FormulaC18H36O4
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Name2-methyl-6-propan-2-yloxy-5,5-bis(propan-2-yloxymethyl)hexan-3-one
SMILESCC(C)OCC(COC(C)C)(COC(C)C)CC(=O)C(C)C
InChIInChI=1S/C18H36O4/c1-13(2)17(19)9-18(10-20-14(3)4,11-21-15(5)6)12-22-16(7)8/h13-16H,9-12H2,1-8H3
InChIKeyOCHUPGWNCPNRHX-UHFFFAOYSA-N
XLogP3.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.48
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Methoxy-2,2,5-trimethylhexan-3-one
CID 14764586
4-Oxopentyl 3,5,5-trimethyl-6-(3,3,5-trimethyl-6-propan-2-yloxyhexanoyl)oxyhexanoate
CID 58048835
6-[2-[2-(5,5-Dimethyl-4-oxohexoxy)ethoxy]ethoxy]-2,2-dimethylhexan-3-one
CID 58436642
2-Methyl-6-propan-2-yloxyhexan-3-one
CID 59502357
6-[2-(3,3-Dimethylbutoxy)ethoxy]-2,2-dimethylhexan-3-one
CID 90307920
2,2,5,5-Tetramethyl-6-(2,2,3-trimethylbutoxy)hexan-3-one
CID 118410121
2,5,5-Trimethyl-4,6-di(propan-2-yloxy)hexan-3-one
CID 132080242
2,2-Dimethyl-6-(5-methyl-4-oxohexoxy)hexan-3-one
CID 141683018
2-Methyl-6-(6-propan-2-yloxyhexoxy)hexan-3-one
CID 141687875
2,2,4,4-Tetramethyl-6-(3-methylbutan-2-yloxy)hexan-3-one
CID 146228732
6-(5,5-Dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one
CID 148963643
6-[2-[2-(4,4-Dimethylpentoxy)ethoxy]ethoxy]-2-methylhexan-3-one
CID 149236756

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-propan-2-yloxy-5,5-bis(propan-2-yloxymethyl)hexan-3-one?
The IUPAC name of 2-methyl-6-propan-2-yloxy-5,5-bis(propan-2-yloxymethyl)hexan-3-one (CID 159574495) is 2-methyl-6-propan-2-yloxy-5,5-bis(propan-2-yloxymethyl)hexan-3-one.
What is the SMILES notation for 2-methyl-6-propan-2-yloxy-5,5-bis(propan-2-yloxymethyl)hexan-3-one?
The canonical SMILES for 2-methyl-6-propan-2-yloxy-5,5-bis(propan-2-yloxymethyl)hexan-3-one is CC(C)OCC(COC(C)C)(COC(C)C)CC(=O)C(C)C.
What is the InChIKey of 2-methyl-6-propan-2-yloxy-5,5-bis(propan-2-yloxymethyl)hexan-3-one?
The InChIKey is OCHUPGWNCPNRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4/c1-13(2)17(19)9-18(10-20-14(3)4,11-21-15(5)6)12-22-16(7)8/h13-16H,9-12H2,1-8H3.
What are the key properties of 2-methyl-6-propan-2-yloxy-5,5-bis(propan-2-yloxymethyl)hexan-3-one?
2-methyl-6-propan-2-yloxy-5,5-bis(propan-2-yloxymethyl)hexan-3-one has a molecular weight of 316.48 g/mol, XLogP of 3.86, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-propan-2-yloxy-5,5-bis(propan-2-yloxymethyl)hexan-3-one is sourced from PubChem (CID 159574495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).