2-methyl-4-[4-[3-methyl-4-(3-methylbutoxy)phenyl]heptan-4-yl]phenol

C26H38O2 — CID 155538711

IUPAC2-methyl-4-[4-[3-methyl-4-(3-methylbutoxy)phenyl]heptan-4-yl]phenol
SMILESCCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCCC(C)C)c(C)c1
InChIInChI=1S/C26H38O2/c1-7-14-26(15-8-2,22-9-11-24(27)20(5)17-22)23-10-12-25(21(6)18-23)28-16-13-19(3)4/h9-12,17-19,27H,7-8,13-16H2,1-6H3
InChIKeyRAAYPQSYTIGFHT-UHFFFAOYSA-N
MW382.59 g/mol
LogP7.32
Rot. Bonds10

About 2-methyl-4-[4-[3-methyl-4-(3-methylbutoxy)phenyl]heptan-4-yl]phenol

2-methyl-4-[4-[3-methyl-4-(3-methylbutoxy)phenyl]heptan-4-yl]phenol (PubChem CID 155538711) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is 2-methyl-4-[4-[3-methyl-4-(3-methylbutoxy)phenyl]heptan-4-yl]phenol.

Molecular Properties

Compound Name2-methyl-4-[4-[3-methyl-4-(3-methylbutoxy)phenyl]heptan-4-yl]phenol
PubChem CID155538711
Molecular FormulaC26H38O2
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Name2-methyl-4-[4-[3-methyl-4-(3-methylbutoxy)phenyl]heptan-4-yl]phenol
SMILESCCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCCC(C)C)c(C)c1
InChIInChI=1S/C26H38O2/c1-7-14-26(15-8-2,22-9-11-24(27)20(5)17-22)23-10-12-25(21(6)18-23)28-16-13-19(3)4/h9-12,17-19,27H,7-8,13-16H2,1-6H3
InChIKeyRAAYPQSYTIGFHT-UHFFFAOYSA-N
XLogP7.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[3-methyl-4-(3-methylbutoxy)phenyl]heptan-4-yl]phenol?
The IUPAC name of 2-methyl-4-[4-[3-methyl-4-(3-methylbutoxy)phenyl]heptan-4-yl]phenol (CID 155538711) is 2-methyl-4-[4-[3-methyl-4-(3-methylbutoxy)phenyl]heptan-4-yl]phenol.
What is the SMILES notation for 2-methyl-4-[4-[3-methyl-4-(3-methylbutoxy)phenyl]heptan-4-yl]phenol?
The canonical SMILES for 2-methyl-4-[4-[3-methyl-4-(3-methylbutoxy)phenyl]heptan-4-yl]phenol is CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCCC(C)C)c(C)c1.
What is the InChIKey of 2-methyl-4-[4-[3-methyl-4-(3-methylbutoxy)phenyl]heptan-4-yl]phenol?
The InChIKey is RAAYPQSYTIGFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O2/c1-7-14-26(15-8-2,22-9-11-24(27)20(5)17-22)23-10-12-25(21(6)18-23)28-16-13-19(3)4/h9-12,17-19,27H,7-8,13-16H2,1-6H3.
What are the key properties of 2-methyl-4-[4-[3-methyl-4-(3-methylbutoxy)phenyl]heptan-4-yl]phenol?
2-methyl-4-[4-[3-methyl-4-(3-methylbutoxy)phenyl]heptan-4-yl]phenol has a molecular weight of 382.59 g/mol, XLogP of 7.32, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[3-methyl-4-(3-methylbutoxy)phenyl]heptan-4-yl]phenol is sourced from PubChem (CID 155538711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).