1-(3,3-dimethylhexyl)-2,3,4,6-tetramethyl-5-propoxybenzene

C21H36O — CID 142292529

IUPAC1-(3,3-dimethylhexyl)-2,3,4,6-tetramethyl-5-propoxybenzene
SMILESCCCOc1c(C)c(C)c(C)c(CCC(C)(C)CCC)c1C
InChIInChI=1S/C21H36O/c1-9-12-21(7,8)13-11-19-16(4)15(3)17(5)20(18(19)6)22-14-10-2/h9-14H2,1-8H3
InChIKeyOCEKNQIUGJMTBE-UHFFFAOYSA-N
MW304.52 g/mol
LogP6.47
Rot. Bonds8

About 1-(3,3-dimethylhexyl)-2,3,4,6-tetramethyl-5-propoxybenzene

1-(3,3-dimethylhexyl)-2,3,4,6-tetramethyl-5-propoxybenzene (PubChem CID 142292529) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is 1-(3,3-dimethylhexyl)-2,3,4,6-tetramethyl-5-propoxybenzene.

Molecular Properties

Compound Name1-(3,3-dimethylhexyl)-2,3,4,6-tetramethyl-5-propoxybenzene
PubChem CID142292529
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name1-(3,3-dimethylhexyl)-2,3,4,6-tetramethyl-5-propoxybenzene
SMILESCCCOc1c(C)c(C)c(C)c(CCC(C)(C)CCC)c1C
InChIInChI=1S/C21H36O/c1-9-12-21(7,8)13-11-19-16(4)15(3)17(5)20(18(19)6)22-14-10-2/h9-14H2,1-8H3
InChIKeyOCEKNQIUGJMTBE-UHFFFAOYSA-N
XLogP6.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylhexyl)-2,3,4,6-tetramethyl-5-propoxybenzene?
The IUPAC name of 1-(3,3-dimethylhexyl)-2,3,4,6-tetramethyl-5-propoxybenzene (CID 142292529) is 1-(3,3-dimethylhexyl)-2,3,4,6-tetramethyl-5-propoxybenzene.
What is the SMILES notation for 1-(3,3-dimethylhexyl)-2,3,4,6-tetramethyl-5-propoxybenzene?
The canonical SMILES for 1-(3,3-dimethylhexyl)-2,3,4,6-tetramethyl-5-propoxybenzene is CCCOc1c(C)c(C)c(C)c(CCC(C)(C)CCC)c1C.
What is the InChIKey of 1-(3,3-dimethylhexyl)-2,3,4,6-tetramethyl-5-propoxybenzene?
The InChIKey is OCEKNQIUGJMTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O/c1-9-12-21(7,8)13-11-19-16(4)15(3)17(5)20(18(19)6)22-14-10-2/h9-14H2,1-8H3.
What are the key properties of 1-(3,3-dimethylhexyl)-2,3,4,6-tetramethyl-5-propoxybenzene?
1-(3,3-dimethylhexyl)-2,3,4,6-tetramethyl-5-propoxybenzene has a molecular weight of 304.52 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylhexyl)-2,3,4,6-tetramethyl-5-propoxybenzene is sourced from PubChem (CID 142292529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).