2-[3-[2-hydroxy-3-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypropoxy]-3-methylbutoxy]-2,4,4,7-tetramethyloctan-3-one

C28H56O6 — CID 170259709

IUPAC2-[3-[2-hydroxy-3-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypropoxy]-3-methylbutoxy]-2,4,4,7-tetramethyloctan-3-one
SMILESCC(C)CCC(C)(C)C(=O)C(C)(C)OCCC(C)(C)OCC(O)COC(C)(C)CCOC(C)C
InChIInChI=1S/C28H56O6/c1-21(2)13-14-25(5,6)24(30)28(11,12)32-18-16-27(9,10)34-20-23(29)19-33-26(7,8)15-17-31-22(3)4/h21-23,29H,13-20H2,1-12H3
InChIKeyDXVFZPANTMDQPT-UHFFFAOYSA-N
MW488.75 g/mol
LogP5.97
Rot. Bonds19

About 2-[3-[2-hydroxy-3-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypropoxy]-3-methylbutoxy]-2,4,4,7-tetramethyloctan-3-one

2-[3-[2-hydroxy-3-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypropoxy]-3-methylbutoxy]-2,4,4,7-tetramethyloctan-3-one (PubChem CID 170259709) has the molecular formula C28H56O6 and a molecular weight of 488.75 g/mol. Its IUPAC name is 2-[3-[2-hydroxy-3-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypropoxy]-3-methylbutoxy]-2,4,4,7-tetramethyloctan-3-one.

Molecular Properties

Compound Name2-[3-[2-hydroxy-3-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypropoxy]-3-methylbutoxy]-2,4,4,7-tetramethyloctan-3-one
PubChem CID170259709
Molecular FormulaC28H56O6
Molecular Weight488.75 g/mol
Exact Mass488.41
IUPAC Name2-[3-[2-hydroxy-3-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypropoxy]-3-methylbutoxy]-2,4,4,7-tetramethyloctan-3-one
SMILESCC(C)CCC(C)(C)C(=O)C(C)(C)OCCC(C)(C)OCC(O)COC(C)(C)CCOC(C)C
InChIInChI=1S/C28H56O6/c1-21(2)13-14-25(5,6)24(30)28(11,12)32-18-16-27(9,10)34-20-23(29)19-33-26(7,8)15-17-31-22(3)4/h21-23,29H,13-20H2,1-12H3
InChIKeyDXVFZPANTMDQPT-UHFFFAOYSA-N
XLogP5.97
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[2-hydroxy-3-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypropoxy]-3-methylbutoxy]-2,4,4,7-tetramethyloctan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[2-hydroxy-3-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropoxy]-3-methylbutoxy]-3-methylbutan-1-ol
CID 121265139
1-(2,5-dimethylhexan-2-yloxy)propan-2-ol
CID 142712433
3-[2-methyl-4-(4-propan-2-yloxybutan-2-yloxy)butan-2-yl]oxy-N-(2-methylpropyl)propanamide
CID 176948813
4-methyl-4-[3-methyl-3-[2-(3-methylbutoxy)-3-[(2-methylpropan-2-yl)oxy]propoxy]butoxy]pentanal
CID 121263414
3-methyl-3-(2-methylprop-2-enoxy)-1-propan-2-yloxybutane
CID 90221696
2,2,5-trimethylhexanoyl 2,2,5-trimethylhexaneperoxoate
CID 21248465
(2,5-dioxopyrrolidin-1-yl) 3-[3-[2-[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-4-oxobutan-2-yl]oxy-2-methylbutan-2-yl]oxy-3-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypropoxy]-3-methylbutoxy]-3-methylbutanoate
CID 121265065
2-methyl-2,5-bis(3-methylbutoxy)hexane
CID 90290201
N-[4-(2,5-dimethylhexan-2-yloxy)-2-methylbutan-2-yl]acetamide
CID 139539922
11-hydroxyheptadecyl 2-[3-[2,3-bis[[4-[1-(11-hydroxyheptadecoxy)-2-methyl-1-oxopropan-2-yl]oxy-2-methylbutan-2-yl]oxy]propoxy]-3-methylbutoxy]-2-methylpropanoate
CID 167110057
3,3,6-trimethylheptan-2-one
CID 55274452
5-(1-aminoethoxy)-2-(3-methoxy-3-methylbutoxy)-2,4,4-trimethylhexan-3-one
CID 134400819

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-hydroxy-3-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypropoxy]-3-methylbutoxy]-2,4,4,7-tetramethyloctan-3-one?
The IUPAC name of 2-[3-[2-hydroxy-3-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypropoxy]-3-methylbutoxy]-2,4,4,7-tetramethyloctan-3-one (CID 170259709) is 2-[3-[2-hydroxy-3-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypropoxy]-3-methylbutoxy]-2,4,4,7-tetramethyloctan-3-one.
What is the SMILES notation for 2-[3-[2-hydroxy-3-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypropoxy]-3-methylbutoxy]-2,4,4,7-tetramethyloctan-3-one?
The canonical SMILES for 2-[3-[2-hydroxy-3-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypropoxy]-3-methylbutoxy]-2,4,4,7-tetramethyloctan-3-one is CC(C)CCC(C)(C)C(=O)C(C)(C)OCCC(C)(C)OCC(O)COC(C)(C)CCOC(C)C.
What is the InChIKey of 2-[3-[2-hydroxy-3-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypropoxy]-3-methylbutoxy]-2,4,4,7-tetramethyloctan-3-one?
The InChIKey is DXVFZPANTMDQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O6/c1-21(2)13-14-25(5,6)24(30)28(11,12)32-18-16-27(9,10)34-20-23(29)19-33-26(7,8)15-17-31-22(3)4/h21-23,29H,13-20H2,1-12H3.
What are the key properties of 2-[3-[2-hydroxy-3-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypropoxy]-3-methylbutoxy]-2,4,4,7-tetramethyloctan-3-one?
2-[3-[2-hydroxy-3-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypropoxy]-3-methylbutoxy]-2,4,4,7-tetramethyloctan-3-one has a molecular weight of 488.75 g/mol, XLogP of 5.97, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-hydroxy-3-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypropoxy]-3-methylbutoxy]-2,4,4,7-tetramethyloctan-3-one is sourced from PubChem (CID 170259709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).