1-(2,5,5,6,6,7-hexamethyl-7-phenyloctan-3-yl)-3-(2-methoxypropan-2-yl)benzene

C30H46O — CID 90078473

IUPAC1-(2,5,5,6,6,7-hexamethyl-7-phenyloctan-3-yl)-3-(2-methoxypropan-2-yl)benzene
SMILESCOC(C)(C)c1cccc(C(CC(C)(C)C(C)(C)C(C)(C)c2ccccc2)C(C)C)c1
InChIInChI=1S/C30H46O/c1-22(2)26(23-16-15-19-25(20-23)29(7,8)31-11)21-27(3,4)30(9,10)28(5,6)24-17-13-12-14-18-24/h12-20,22,26H,21H2,1-11H3
InChIKeyVIXCJPKXNWJMQY-UHFFFAOYSA-N
MW422.70 g/mol
LogP8.73
Rot. Bonds9

About 1-(2,5,5,6,6,7-hexamethyl-7-phenyloctan-3-yl)-3-(2-methoxypropan-2-yl)benzene

1-(2,5,5,6,6,7-hexamethyl-7-phenyloctan-3-yl)-3-(2-methoxypropan-2-yl)benzene (PubChem CID 90078473) has the molecular formula C30H46O and a molecular weight of 422.70 g/mol. Its IUPAC name is 1-(2,5,5,6,6,7-hexamethyl-7-phenyloctan-3-yl)-3-(2-methoxypropan-2-yl)benzene.

Molecular Properties

Compound Name1-(2,5,5,6,6,7-hexamethyl-7-phenyloctan-3-yl)-3-(2-methoxypropan-2-yl)benzene
PubChem CID90078473
Molecular FormulaC30H46O
Molecular Weight422.70 g/mol
Exact Mass422.35
IUPAC Name1-(2,5,5,6,6,7-hexamethyl-7-phenyloctan-3-yl)-3-(2-methoxypropan-2-yl)benzene
SMILESCOC(C)(C)c1cccc(C(CC(C)(C)C(C)(C)C(C)(C)c2ccccc2)C(C)C)c1
InChIInChI=1S/C30H46O/c1-22(2)26(23-16-15-19-25(20-23)29(7,8)31-11)21-27(3,4)30(9,10)28(5,6)24-17-13-12-14-18-24/h12-20,22,26H,21H2,1-11H3
InChIKeyVIXCJPKXNWJMQY-UHFFFAOYSA-N
XLogP8.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.70
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5,5,6,6,7-hexamethyl-7-phenyloctan-3-yl)-3-(2-methoxypropan-2-yl)benzene?
The IUPAC name of 1-(2,5,5,6,6,7-hexamethyl-7-phenyloctan-3-yl)-3-(2-methoxypropan-2-yl)benzene (CID 90078473) is 1-(2,5,5,6,6,7-hexamethyl-7-phenyloctan-3-yl)-3-(2-methoxypropan-2-yl)benzene.
What is the SMILES notation for 1-(2,5,5,6,6,7-hexamethyl-7-phenyloctan-3-yl)-3-(2-methoxypropan-2-yl)benzene?
The canonical SMILES for 1-(2,5,5,6,6,7-hexamethyl-7-phenyloctan-3-yl)-3-(2-methoxypropan-2-yl)benzene is COC(C)(C)c1cccc(C(CC(C)(C)C(C)(C)C(C)(C)c2ccccc2)C(C)C)c1.
What is the InChIKey of 1-(2,5,5,6,6,7-hexamethyl-7-phenyloctan-3-yl)-3-(2-methoxypropan-2-yl)benzene?
The InChIKey is VIXCJPKXNWJMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O/c1-22(2)26(23-16-15-19-25(20-23)29(7,8)31-11)21-27(3,4)30(9,10)28(5,6)24-17-13-12-14-18-24/h12-20,22,26H,21H2,1-11H3.
What are the key properties of 1-(2,5,5,6,6,7-hexamethyl-7-phenyloctan-3-yl)-3-(2-methoxypropan-2-yl)benzene?
1-(2,5,5,6,6,7-hexamethyl-7-phenyloctan-3-yl)-3-(2-methoxypropan-2-yl)benzene has a molecular weight of 422.70 g/mol, XLogP of 8.73, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5,5,6,6,7-hexamethyl-7-phenyloctan-3-yl)-3-(2-methoxypropan-2-yl)benzene is sourced from PubChem (CID 90078473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).