1,3-bis(2,2-dimethylpropyl)-4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene

C115H200O5 — CID 162303990

IUPAC1,3-bis(2,2-dimethylpropyl)-4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene
SMILESCCc1c(C)cc(CC(C)(C)C)c(OC(C)(C)C)c1CC(C)(C)C.CCc1c(C)cc(CC(C)(C)C)c(OC(C)(C)C)c1CC(C)(C)C.CCc1c(C)cc(CC(C)(C)C)c(OC(C)(C)C)c1CC(C)(C)C.CCc1c(C)cc(CC(C)(C)C)c(OC(C)(C)C)c1CC(C)(C)C.CCc1c(C)cc(CC(C)(C)C)c(OC(C)(C)C)c1CC(C)(C)C
InChIInChI=1S/5C23H40O/c5*1-12-18-16(2)13-17(14-21(3,4)5)20(24-23(9,10)11)19(18)15-22(6,7)8/h5*13H,12,14-15H2,1-11H3
InChIKeyUNERKZIMHJYPTB-UHFFFAOYSA-N
MW1662.86 g/mol
LogP34.56
Rot. Bonds20

About 1,3-bis(2,2-dimethylpropyl)-4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene

1,3-bis(2,2-dimethylpropyl)-4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene (PubChem CID 162303990) has the molecular formula C115H200O5 and a molecular weight of 1662.86 g/mol. Its IUPAC name is 1,3-bis(2,2-dimethylpropyl)-4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene.

Molecular Properties

Compound Name1,3-bis(2,2-dimethylpropyl)-4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene
PubChem CID162303990
Molecular FormulaC115H200O5
Molecular Weight1662.86 g/mol
Exact Mass1661.54
IUPAC Name1,3-bis(2,2-dimethylpropyl)-4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene
SMILESCCc1c(C)cc(CC(C)(C)C)c(OC(C)(C)C)c1CC(C)(C)C.CCc1c(C)cc(CC(C)(C)C)c(OC(C)(C)C)c1CC(C)(C)C.CCc1c(C)cc(CC(C)(C)C)c(OC(C)(C)C)c1CC(C)(C)C.CCc1c(C)cc(CC(C)(C)C)c(OC(C)(C)C)c1CC(C)(C)C.CCc1c(C)cc(CC(C)(C)C)c(OC(C)(C)C)c1CC(C)(C)C
InChIInChI=1S/5C23H40O/c5*1-12-18-16(2)13-17(14-21(3,4)5)20(24-23(9,10)11)19(18)15-22(6,7)8/h5*13H,12,14-15H2,1-11H3
InChIKeyUNERKZIMHJYPTB-UHFFFAOYSA-N
XLogP34.56
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001662.86
LogP ≤ 534.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,2-dimethylpropyl)-4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene?
The IUPAC name of 1,3-bis(2,2-dimethylpropyl)-4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene (CID 162303990) is 1,3-bis(2,2-dimethylpropyl)-4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene.
What is the SMILES notation for 1,3-bis(2,2-dimethylpropyl)-4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene?
The canonical SMILES for 1,3-bis(2,2-dimethylpropyl)-4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene is CCc1c(C)cc(CC(C)(C)C)c(OC(C)(C)C)c1CC(C)(C)C.CCc1c(C)cc(CC(C)(C)C)c(OC(C)(C)C)c1CC(C)(C)C.CCc1c(C)cc(CC(C)(C)C)c(OC(C)(C)C)c1CC(C)(C)C.CCc1c(C)cc(CC(C)(C)C)c(OC(C)(C)C)c1CC(C)(C)C.CCc1c(C)cc(CC(C)(C)C)c(OC(C)(C)C)c1CC(C)(C)C.
What is the InChIKey of 1,3-bis(2,2-dimethylpropyl)-4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene?
The InChIKey is UNERKZIMHJYPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/5C23H40O/c5*1-12-18-16(2)13-17(14-21(3,4)5)20(24-23(9,10)11)19(18)15-22(6,7)8/h5*13H,12,14-15H2,1-11H3.
What are the key properties of 1,3-bis(2,2-dimethylpropyl)-4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene?
1,3-bis(2,2-dimethylpropyl)-4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene has a molecular weight of 1662.86 g/mol, XLogP of 34.56, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,2-dimethylpropyl)-4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene is sourced from PubChem (CID 162303990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).