2-[4-(4,4-dimethylhexan-3-yl)phenoxy]oxane

C19H30O2 — CID 123479898

IUPAC2-[4-(4,4-dimethylhexan-3-yl)phenoxy]oxane
SMILESCCC(c1ccc(OC2CCCCO2)cc1)C(C)(C)CC
InChIInChI=1S/C19H30O2/c1-5-17(19(3,4)6-2)15-10-12-16(13-11-15)21-18-9-7-8-14-20-18/h10-13,17-18H,5-9,14H2,1-4H3
InChIKeyZMFSTVSPOBHHDO-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.52
Rot. Bonds6

About 2-[4-(4,4-dimethylhexan-3-yl)phenoxy]oxane

2-[4-(4,4-dimethylhexan-3-yl)phenoxy]oxane (PubChem CID 123479898) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylhexan-3-yl)phenoxy]oxane.

Molecular Properties

Compound Name2-[4-(4,4-dimethylhexan-3-yl)phenoxy]oxane
PubChem CID123479898
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name2-[4-(4,4-dimethylhexan-3-yl)phenoxy]oxane
SMILESCCC(c1ccc(OC2CCCCO2)cc1)C(C)(C)CC
InChIInChI=1S/C19H30O2/c1-5-17(19(3,4)6-2)15-10-12-16(13-11-15)21-18-9-7-8-14-20-18/h10-13,17-18H,5-9,14H2,1-4H3
InChIKeyZMFSTVSPOBHHDO-UHFFFAOYSA-N
XLogP5.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane
CID 90796647
1-[4-(oxan-2-yloxy)phenyl]ethanamine
CID 160804059
2-[4-[(E)-4-[4-(oxan-2-yloxy)phenyl]hex-3-en-3-yl]phenoxy]oxane
CID 11339567
N-methyl-1-[4-(oxan-2-yloxy)phenyl]methanamine
CID 171418961
2-[4-[1-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]ethyl]phenoxy]oxane
CID 59724389
trimethyl-[4-(oxan-2-yloxy)phenyl]stannane
CID 11537422
4-(oxan-2-yloxy)phenol
CID 11745519
CID 168763543
CID 168763543
triethoxy-[4-(oxan-2-yloxy)phenyl]silane
CID 71105884
[4-(oxan-2-yloxy)phenyl]methanethiol
CID 11264585
N-tert-butyl-1-[4-(oxan-2-yloxy)phenyl]propan-1-imine oxide
CID 154059457
bis(1-butan-2-yl-4-methylbenzene);2-(4-butan-2-ylphenoxy)oxane;(4-butan-2-ylphenoxy)-trimethylsilane;2-(2-propan-2-yloxyethoxy)propane
CID 54349252

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylhexan-3-yl)phenoxy]oxane?
The IUPAC name of 2-[4-(4,4-dimethylhexan-3-yl)phenoxy]oxane (CID 123479898) is 2-[4-(4,4-dimethylhexan-3-yl)phenoxy]oxane.
What is the SMILES notation for 2-[4-(4,4-dimethylhexan-3-yl)phenoxy]oxane?
The canonical SMILES for 2-[4-(4,4-dimethylhexan-3-yl)phenoxy]oxane is CCC(c1ccc(OC2CCCCO2)cc1)C(C)(C)CC.
What is the InChIKey of 2-[4-(4,4-dimethylhexan-3-yl)phenoxy]oxane?
The InChIKey is ZMFSTVSPOBHHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-5-17(19(3,4)6-2)15-10-12-16(13-11-15)21-18-9-7-8-14-20-18/h10-13,17-18H,5-9,14H2,1-4H3.
What are the key properties of 2-[4-(4,4-dimethylhexan-3-yl)phenoxy]oxane?
2-[4-(4,4-dimethylhexan-3-yl)phenoxy]oxane has a molecular weight of 290.45 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylhexan-3-yl)phenoxy]oxane is sourced from PubChem (CID 123479898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).