4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-hydroxyethyl)phenyl]phosphanylhexan-2-yl]phenol

C33H53O2P — CID 89214506

IUPAC4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-hydroxyethyl)phenyl]phosphanylhexan-2-yl]phenol
SMILESCCCCC(C)C(C)(C)c1cc(C(C)(C)C)cc(C(C)(CCCC)Pc2ccccc2C(C)O)c1O
InChIInChI=1S/C33H53O2P/c1-11-13-17-23(3)32(8,9)27-21-25(31(5,6)7)22-28(30(27)35)33(10,20-14-12-2)36-29-19-16-15-18-26(29)24(4)34/h15-16,18-19,21-24,34-36H,11-14,17,20H2,1-10H3
InChIKeyHRAYHKZAFLMYPR-UHFFFAOYSA-N
MW512.76 g/mol
LogP9.26
Rot. Bonds12

About 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-hydroxyethyl)phenyl]phosphanylhexan-2-yl]phenol

4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-hydroxyethyl)phenyl]phosphanylhexan-2-yl]phenol (PubChem CID 89214506) has the molecular formula C33H53O2P and a molecular weight of 512.76 g/mol. Its IUPAC name is 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-hydroxyethyl)phenyl]phosphanylhexan-2-yl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-hydroxyethyl)phenyl]phosphanylhexan-2-yl]phenol
PubChem CID89214506
Molecular FormulaC33H53O2P
Molecular Weight512.76 g/mol
Exact Mass512.38
IUPAC Name4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-hydroxyethyl)phenyl]phosphanylhexan-2-yl]phenol
SMILESCCCCC(C)C(C)(C)c1cc(C(C)(C)C)cc(C(C)(CCCC)Pc2ccccc2C(C)O)c1O
InChIInChI=1S/C33H53O2P/c1-11-13-17-23(3)32(8,9)27-21-25(31(5,6)7)22-28(30(27)35)33(10,20-14-12-2)36-29-19-16-15-18-26(29)24(4)34/h15-16,18-19,21-24,34-36H,11-14,17,20H2,1-10H3
InChIKeyHRAYHKZAFLMYPR-UHFFFAOYSA-N
XLogP9.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.76
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-hydroxyethyl)phenyl]phosphanylhexan-2-yl]phenol?
The IUPAC name of 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-hydroxyethyl)phenyl]phosphanylhexan-2-yl]phenol (CID 89214506) is 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-hydroxyethyl)phenyl]phosphanylhexan-2-yl]phenol.
What is the SMILES notation for 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-hydroxyethyl)phenyl]phosphanylhexan-2-yl]phenol?
The canonical SMILES for 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-hydroxyethyl)phenyl]phosphanylhexan-2-yl]phenol is CCCCC(C)C(C)(C)c1cc(C(C)(C)C)cc(C(C)(CCCC)Pc2ccccc2C(C)O)c1O.
What is the InChIKey of 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-hydroxyethyl)phenyl]phosphanylhexan-2-yl]phenol?
The InChIKey is HRAYHKZAFLMYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53O2P/c1-11-13-17-23(3)32(8,9)27-21-25(31(5,6)7)22-28(30(27)35)33(10,20-14-12-2)36-29-19-16-15-18-26(29)24(4)34/h15-16,18-19,21-24,34-36H,11-14,17,20H2,1-10H3.
What are the key properties of 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-hydroxyethyl)phenyl]phosphanylhexan-2-yl]phenol?
4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-hydroxyethyl)phenyl]phosphanylhexan-2-yl]phenol has a molecular weight of 512.76 g/mol, XLogP of 9.26, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-hydroxyethyl)phenyl]phosphanylhexan-2-yl]phenol is sourced from PubChem (CID 89214506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).