4-(3,6,6-trimethyloctan-4-yl)phenol

C17H28O — CID 123661034

IUPAC4-(3,6,6-trimethyloctan-4-yl)phenol
SMILESCCC(C)C(CC(C)(C)CC)c1ccc(O)cc1
InChIInChI=1S/C17H28O/c1-6-13(3)16(12-17(4,5)7-2)14-8-10-15(18)11-9-14/h8-11,13,16,18H,6-7,12H2,1-5H3
InChIKeyWPSYALPGHCZJIM-UHFFFAOYSA-N
MW248.41 g/mol
LogP5.35
Rot. Bonds6

About 4-(3,6,6-trimethyloctan-4-yl)phenol

4-(3,6,6-trimethyloctan-4-yl)phenol (PubChem CID 123661034) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is 4-(3,6,6-trimethyloctan-4-yl)phenol.

Molecular Properties

Compound Name4-(3,6,6-trimethyloctan-4-yl)phenol
PubChem CID123661034
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name4-(3,6,6-trimethyloctan-4-yl)phenol
SMILESCCC(C)C(CC(C)(C)CC)c1ccc(O)cc1
InChIInChI=1S/C17H28O/c1-6-13(3)16(12-17(4,5)7-2)14-8-10-15(18)11-9-14/h8-11,13,16,18H,6-7,12H2,1-5H3
InChIKeyWPSYALPGHCZJIM-UHFFFAOYSA-N
XLogP5.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.41
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(4-methylhexan-3-yl)phenol
CID 123259382
4-(3-methylheptan-4-yl)phenol
CID 123454111
4-[3-(4-hydroxyphenyl)-2-methylpentyl]phenol
CID 4546967
4-(4-methyloctan-3-yl)phenol
CID 91753369
4-[(3S)-4-hydroxyhexan-3-yl]phenol
CID 175488649
4-[(2R,3S)-1-hydroxy-2-(4-hydroxyphenyl)pentan-3-yl]phenol
CID 12962984
4-[4-(4-methylphenyl)hexan-3-yl]phenol
CID 3847836
4-[(3S,4R)-4-(4-methoxyphenyl)hexan-3-yl]phenol
CID 11954178
2-(4-hydroxyphenyl)-3-methylpentanoic acid
CID 83820428
4-[1-(4-hydroxyphenyl)-3,3-dimethylbutyl]phenol
CID 147387677
4-(2-methyl-1-nitrobutyl)phenol
CID 54347365
4-(3-ethyl-3-methylhexan-2-yl)phenol
CID 91753385

Frequently Asked Questions

What is the IUPAC name of 4-(3,6,6-trimethyloctan-4-yl)phenol?
The IUPAC name of 4-(3,6,6-trimethyloctan-4-yl)phenol (CID 123661034) is 4-(3,6,6-trimethyloctan-4-yl)phenol.
What is the SMILES notation for 4-(3,6,6-trimethyloctan-4-yl)phenol?
The canonical SMILES for 4-(3,6,6-trimethyloctan-4-yl)phenol is CCC(C)C(CC(C)(C)CC)c1ccc(O)cc1.
What is the InChIKey of 4-(3,6,6-trimethyloctan-4-yl)phenol?
The InChIKey is WPSYALPGHCZJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O/c1-6-13(3)16(12-17(4,5)7-2)14-8-10-15(18)11-9-14/h8-11,13,16,18H,6-7,12H2,1-5H3.
What are the key properties of 4-(3,6,6-trimethyloctan-4-yl)phenol?
4-(3,6,6-trimethyloctan-4-yl)phenol has a molecular weight of 248.41 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6,6-trimethyloctan-4-yl)phenol is sourced from PubChem (CID 123661034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).