2,4,4,6,6-pentamethylheptan-2-yloxymethylbenzene

C19H32O — CID 164583804

IUPAC2,4,4,6,6-pentamethylheptan-2-yloxymethylbenzene
SMILESCC(C)(C)CC(C)(C)CC(C)(C)OCc1ccccc1
InChIInChI=1S/C19H32O/c1-17(2,3)14-18(4,5)15-19(6,7)20-13-16-11-9-8-10-12-16/h8-12H,13-15H2,1-7H3
InChIKeyOZNIZUNZMDJHJF-UHFFFAOYSA-N
MW276.46 g/mol
LogP5.83
Rot. Bonds6

About 2,4,4,6,6-pentamethylheptan-2-yloxymethylbenzene

2,4,4,6,6-pentamethylheptan-2-yloxymethylbenzene (PubChem CID 164583804) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is 2,4,4,6,6-pentamethylheptan-2-yloxymethylbenzene.

Molecular Properties

Compound Name2,4,4,6,6-pentamethylheptan-2-yloxymethylbenzene
PubChem CID164583804
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name2,4,4,6,6-pentamethylheptan-2-yloxymethylbenzene
SMILESCC(C)(C)CC(C)(C)CC(C)(C)OCc1ccccc1
InChIInChI=1S/C19H32O/c1-17(2,3)14-18(4,5)15-19(6,7)20-13-16-11-9-8-10-12-16/h8-12H,13-15H2,1-7H3
InChIKeyOZNIZUNZMDJHJF-UHFFFAOYSA-N
XLogP5.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;2,4,4-trimethylpentan-2-yloxymethylbenzene
CID 158923607
2,4,4-trimethylhexan-2-yloxymethylbenzene
CID 123305221
(2-methyl-2-phenylmethoxypropyl)benzene
CID 86203864
2-methylhexan-2-yloxymethylbenzene
CID 134222440
(3-bromo-2,3-dimethylbutan-2-yl)oxymethylbenzene
CID 13234795
(1,1-difluoro-2,2-dimethylpropoxy)methylbenzene
CID 58044547
2,3-dimethyl-3-phenylmethoxybutan-2-ol
CID 14223230
2,2,4,4-tetramethylpentoxybenzene
CID 70425921
N-methyl-2-phenylmethoxypropan-2-amine
CID 144538471
trifluoro(2-phenylmethoxypropan-2-yl)boranuide
CID 153353035
4-methylheptan-4-yloxymethylbenzene
CID 20782055
phenylmethoxy(2,4,4-trimethylpentan-2-yl)phosphinous acid
CID 143149832

Frequently Asked Questions

What is the IUPAC name of 2,4,4,6,6-pentamethylheptan-2-yloxymethylbenzene?
The IUPAC name of 2,4,4,6,6-pentamethylheptan-2-yloxymethylbenzene (CID 164583804) is 2,4,4,6,6-pentamethylheptan-2-yloxymethylbenzene.
What is the SMILES notation for 2,4,4,6,6-pentamethylheptan-2-yloxymethylbenzene?
The canonical SMILES for 2,4,4,6,6-pentamethylheptan-2-yloxymethylbenzene is CC(C)(C)CC(C)(C)CC(C)(C)OCc1ccccc1.
What is the InChIKey of 2,4,4,6,6-pentamethylheptan-2-yloxymethylbenzene?
The InChIKey is OZNIZUNZMDJHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O/c1-17(2,3)14-18(4,5)15-19(6,7)20-13-16-11-9-8-10-12-16/h8-12H,13-15H2,1-7H3.
What are the key properties of 2,4,4,6,6-pentamethylheptan-2-yloxymethylbenzene?
2,4,4,6,6-pentamethylheptan-2-yloxymethylbenzene has a molecular weight of 276.46 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4,6,6-pentamethylheptan-2-yloxymethylbenzene is sourced from PubChem (CID 164583804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).