[(1-butylcyclobutyl)-bis(2-tert-butyl-4-methylphenyl)methyl] dihydrogen phosphite

C31H47O3P — CID 118674602

IUPAC[(1-butylcyclobutyl)-bis(2-tert-butyl-4-methylphenyl)methyl] dihydrogen phosphite
SMILESCCCCC1(C(OP(O)O)(c2ccc(C)cc2C(C)(C)C)c2ccc(C)cc2C(C)(C)C)CCC1
InChIInChI=1S/C31H47O3P/c1-10-11-17-30(18-12-19-30)31(34-35(32)33,24-15-13-22(2)20-26(24)28(4,5)6)25-16-14-23(3)21-27(25)29(7,8)9/h13-16,20-21,32-33H,10-12,17-19H2,1-9H3
InChIKeyMOKNFKQAKZSMKX-UHFFFAOYSA-N
MW498.69 g/mol
LogP8.73
Rot. Bonds8

About [(1-butylcyclobutyl)-bis(2-tert-butyl-4-methylphenyl)methyl] dihydrogen phosphite

[(1-butylcyclobutyl)-bis(2-tert-butyl-4-methylphenyl)methyl] dihydrogen phosphite (PubChem CID 118674602) has the molecular formula C31H47O3P and a molecular weight of 498.69 g/mol. Its IUPAC name is [(1-butylcyclobutyl)-bis(2-tert-butyl-4-methylphenyl)methyl] dihydrogen phosphite.

Molecular Properties

Compound Name[(1-butylcyclobutyl)-bis(2-tert-butyl-4-methylphenyl)methyl] dihydrogen phosphite
PubChem CID118674602
Molecular FormulaC31H47O3P
Molecular Weight498.69 g/mol
Exact Mass498.33
IUPAC Name[(1-butylcyclobutyl)-bis(2-tert-butyl-4-methylphenyl)methyl] dihydrogen phosphite
SMILESCCCCC1(C(OP(O)O)(c2ccc(C)cc2C(C)(C)C)c2ccc(C)cc2C(C)(C)C)CCC1
InChIInChI=1S/C31H47O3P/c1-10-11-17-30(18-12-19-30)31(34-35(32)33,24-15-13-22(2)20-26(24)28(4,5)6)25-16-14-23(3)21-27(25)29(7,8)9/h13-16,20-21,32-33H,10-12,17-19H2,1-9H3
InChIKeyMOKNFKQAKZSMKX-UHFFFAOYSA-N
XLogP8.73
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.69
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1-butylcyclobutyl)-bis(2-tert-butyl-4-methylphenyl)methyl] dihydrogen phosphite?
The IUPAC name of [(1-butylcyclobutyl)-bis(2-tert-butyl-4-methylphenyl)methyl] dihydrogen phosphite (CID 118674602) is [(1-butylcyclobutyl)-bis(2-tert-butyl-4-methylphenyl)methyl] dihydrogen phosphite.
What is the SMILES notation for [(1-butylcyclobutyl)-bis(2-tert-butyl-4-methylphenyl)methyl] dihydrogen phosphite?
The canonical SMILES for [(1-butylcyclobutyl)-bis(2-tert-butyl-4-methylphenyl)methyl] dihydrogen phosphite is CCCCC1(C(OP(O)O)(c2ccc(C)cc2C(C)(C)C)c2ccc(C)cc2C(C)(C)C)CCC1.
What is the InChIKey of [(1-butylcyclobutyl)-bis(2-tert-butyl-4-methylphenyl)methyl] dihydrogen phosphite?
The InChIKey is MOKNFKQAKZSMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47O3P/c1-10-11-17-30(18-12-19-30)31(34-35(32)33,24-15-13-22(2)20-26(24)28(4,5)6)25-16-14-23(3)21-27(25)29(7,8)9/h13-16,20-21,32-33H,10-12,17-19H2,1-9H3.
What are the key properties of [(1-butylcyclobutyl)-bis(2-tert-butyl-4-methylphenyl)methyl] dihydrogen phosphite?
[(1-butylcyclobutyl)-bis(2-tert-butyl-4-methylphenyl)methyl] dihydrogen phosphite has a molecular weight of 498.69 g/mol, XLogP of 8.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-butylcyclobutyl)-bis(2-tert-butyl-4-methylphenyl)methyl] dihydrogen phosphite is sourced from PubChem (CID 118674602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).