4-(2,7,7-trimethyloctan-2-yl)phenol

C17H28O — CID 141467055

IUPAC4-(2,7,7-trimethyloctan-2-yl)phenol
SMILESCC(C)(C)CCCCC(C)(C)c1ccc(O)cc1
InChIInChI=1S/C17H28O/c1-16(2,3)12-6-7-13-17(4,5)14-8-10-15(18)11-9-14/h8-11,18H,6-7,12-13H2,1-5H3
InChIKeyKBPMGVVGQMRSSF-UHFFFAOYSA-N
MW248.41 g/mol
LogP5.28
Rot. Bonds5

About 4-(2,7,7-trimethyloctan-2-yl)phenol

4-(2,7,7-trimethyloctan-2-yl)phenol (PubChem CID 141467055) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is 4-(2,7,7-trimethyloctan-2-yl)phenol.

Molecular Properties

Compound Name4-(2,7,7-trimethyloctan-2-yl)phenol
PubChem CID141467055
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name4-(2,7,7-trimethyloctan-2-yl)phenol
SMILESCC(C)(C)CCCCC(C)(C)c1ccc(O)cc1
InChIInChI=1S/C17H28O/c1-16(2,3)12-6-7-13-17(4,5)14-8-10-15(18)11-9-14/h8-11,18H,6-7,12-13H2,1-5H3
InChIKeyKBPMGVVGQMRSSF-UHFFFAOYSA-N
XLogP5.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.41
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(2,7,7-trimethyloctan-2-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetaldehyde;4-(2-methylheptan-2-yl)phenol
CID 87674929
6-(4-hydroxyphenyl)-6-methylheptan-2-one
CID 19865043
4-(4,4-dimethylpentyl)phenol
CID 20692467
acetylene;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 6455739
4-(2-methylbutan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 161085826
4-(2-hydroxyheptan-2-yl)phenol
CID 83075318
2-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 87507091
prop-2-enyl 5-(4-hydroxyphenyl)-5-methylhexanoate
CID 19865075
4-(4-dimethoxyphosphoryl-2-methylbutan-2-yl)phenol
CID 19864965
3,5-ditert-butylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 70461852
4-[1-hydroxy-1-(4-hydroxyphenyl)hexyl]phenol
CID 176549598
4-[3-[4-(3,3-dimethylbutyl)phenyl]propyl]phenol
CID 58897702

Frequently Asked Questions

What is the IUPAC name of 4-(2,7,7-trimethyloctan-2-yl)phenol?
The IUPAC name of 4-(2,7,7-trimethyloctan-2-yl)phenol (CID 141467055) is 4-(2,7,7-trimethyloctan-2-yl)phenol.
What is the SMILES notation for 4-(2,7,7-trimethyloctan-2-yl)phenol?
The canonical SMILES for 4-(2,7,7-trimethyloctan-2-yl)phenol is CC(C)(C)CCCCC(C)(C)c1ccc(O)cc1.
What is the InChIKey of 4-(2,7,7-trimethyloctan-2-yl)phenol?
The InChIKey is KBPMGVVGQMRSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O/c1-16(2,3)12-6-7-13-17(4,5)14-8-10-15(18)11-9-14/h8-11,18H,6-7,12-13H2,1-5H3.
What are the key properties of 4-(2,7,7-trimethyloctan-2-yl)phenol?
4-(2,7,7-trimethyloctan-2-yl)phenol has a molecular weight of 248.41 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,7,7-trimethyloctan-2-yl)phenol is sourced from PubChem (CID 141467055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).