4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(hydroxymethyl)-4-methylphenyl]phosphanylhexan-2-yl]phenol

C33H53O2P — CID 89214627

IUPAC4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(hydroxymethyl)-4-methylphenyl]phosphanylhexan-2-yl]phenol
SMILESCCCCC(C)C(C)(C)c1cc(C(C)(C)C)cc(C(C)(CCCC)Pc2ccc(C)cc2CO)c1O
InChIInChI=1S/C33H53O2P/c1-11-13-15-24(4)32(8,9)27-20-26(31(5,6)7)21-28(30(27)35)33(10,18-14-12-2)36-29-17-16-23(3)19-25(29)22-34/h16-17,19-21,24,34-36H,11-15,18,22H2,1-10H3
InChIKeyVXTPCDOQVFUVGC-UHFFFAOYSA-N
MW512.76 g/mol
LogP9.00
Rot. Bonds12

About 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(hydroxymethyl)-4-methylphenyl]phosphanylhexan-2-yl]phenol

4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(hydroxymethyl)-4-methylphenyl]phosphanylhexan-2-yl]phenol (PubChem CID 89214627) 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-(hydroxymethyl)-4-methylphenyl]phosphanylhexan-2-yl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(hydroxymethyl)-4-methylphenyl]phosphanylhexan-2-yl]phenol
PubChem CID89214627
Molecular FormulaC33H53O2P
Molecular Weight512.76 g/mol
Exact Mass512.38
IUPAC Name4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(hydroxymethyl)-4-methylphenyl]phosphanylhexan-2-yl]phenol
SMILESCCCCC(C)C(C)(C)c1cc(C(C)(C)C)cc(C(C)(CCCC)Pc2ccc(C)cc2CO)c1O
InChIInChI=1S/C33H53O2P/c1-11-13-15-24(4)32(8,9)27-20-26(31(5,6)7)21-28(30(27)35)33(10,18-14-12-2)36-29-17-16-23(3)19-25(29)22-34/h16-17,19-21,24,34-36H,11-15,18,22H2,1-10H3
InChIKeyVXTPCDOQVFUVGC-UHFFFAOYSA-N
XLogP9.00
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 ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2-[(2R)-2-[2-(hydroxymethyl)-4-methylphenyl]phosphanylpentan-2-yl]-6-methylphenol
CID 70807329
4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-hydroxyethyl)phenyl]phosphanylhexan-2-yl]phenol
CID 89214506
4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol
CID 89214509
4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol
CID 89356331
4-tert-butyl-2-methyl-6-[2-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylheptan-2-yl]phenol
CID 88968987
4-tert-butyl-2-methyl-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol
CID 89214508
2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol
CID 88969322
2,4-ditert-butyl-6-[2-[2-[(N-phenylanilino)methyl]phenyl]phosphanylhexan-2-yl]phenol
CID 88968948
1-[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine
CID 89214597
2,4-ditert-butyl-6-[2-[2-[(N-phenylanilino)methyl]phenyl]phosphanylheptan-2-yl]phenol
CID 89356596
4-tert-butyl-2-[2-[2-[hydroxy(phenyl)methyl]phenyl]phosphanylheptan-2-yl]-6-methylphenol
CID 71191496
2-[3-[2-(anilinomethyl)-4-methylphenyl]phosphanyloctan-3-yl]-4,6-ditert-butylphenol
CID 89356307

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(hydroxymethyl)-4-methylphenyl]phosphanylhexan-2-yl]phenol?
The IUPAC name of 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(hydroxymethyl)-4-methylphenyl]phosphanylhexan-2-yl]phenol (CID 89214627) is 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(hydroxymethyl)-4-methylphenyl]phosphanylhexan-2-yl]phenol.
What is the SMILES notation for 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(hydroxymethyl)-4-methylphenyl]phosphanylhexan-2-yl]phenol?
The canonical SMILES for 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(hydroxymethyl)-4-methylphenyl]phosphanylhexan-2-yl]phenol is CCCCC(C)C(C)(C)c1cc(C(C)(C)C)cc(C(C)(CCCC)Pc2ccc(C)cc2CO)c1O.
What is the InChIKey of 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(hydroxymethyl)-4-methylphenyl]phosphanylhexan-2-yl]phenol?
The InChIKey is VXTPCDOQVFUVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53O2P/c1-11-13-15-24(4)32(8,9)27-20-26(31(5,6)7)21-28(30(27)35)33(10,18-14-12-2)36-29-17-16-23(3)19-25(29)22-34/h16-17,19-21,24,34-36H,11-15,18,22H2,1-10H3.
What are the key properties of 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(hydroxymethyl)-4-methylphenyl]phosphanylhexan-2-yl]phenol?
4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(hydroxymethyl)-4-methylphenyl]phosphanylhexan-2-yl]phenol has a molecular weight of 512.76 g/mol, XLogP of 9.00, 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-(hydroxymethyl)-4-methylphenyl]phosphanylhexan-2-yl]phenol is sourced from PubChem (CID 89214627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).