2-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol

C28H44O2 — CID 87507091

IUPAC2-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)cc1.CC(C)(C)CC(C)(C)c1ccccc1O
InChIInChI=1S/2C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;1-13(2,3)10-14(4,5)11-8-6-7-9-12(11)15/h2*6-9,15H,10H2,1-5H3
InChIKeyQHDLAFRTFDBUTC-UHFFFAOYSA-N
MW412.66 g/mol
LogP8.21
Rot. Bonds4

About 2-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol

2-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 87507091) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is 2-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID87507091
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Name2-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)cc1.CC(C)(C)CC(C)(C)c1ccccc1O
InChIInChI=1S/2C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;1-13(2,3)10-14(4,5)11-8-6-7-9-12(11)15/h2*6-9,15H,10H2,1-5H3
InChIKeyQHDLAFRTFDBUTC-UHFFFAOYSA-N
XLogP8.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol (CID 87507091) is 2-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1ccc(O)cc1.CC(C)(C)CC(C)(C)c1ccccc1O.
What is the InChIKey of 2-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is QHDLAFRTFDBUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;1-13(2,3)10-14(4,5)11-8-6-7-9-12(11)15/h2*6-9,15H,10H2,1-5H3.
What are the key properties of 2-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 412.66 g/mol, XLogP of 8.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 87507091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).