(2,6-ditert-butyl-4-methylphenyl) 3-hydroxypropyl hydrogen phosphite

C18H31O4P — CID 57082470

IUPAC(2,6-ditert-butyl-4-methylphenyl) 3-hydroxypropyl hydrogen phosphite
SMILESCc1cc(C(C)(C)C)c(OP(O)OCCCO)c(C(C)(C)C)c1
InChIInChI=1S/C18H31O4P/c1-13-11-14(17(2,3)4)16(15(12-13)18(5,6)7)22-23(20)21-10-8-9-19/h11-12,19-20H,8-10H2,1-7H3
InChIKeyRFMQCWHZSCJREP-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.59
Rot. Bonds6

About (2,6-ditert-butyl-4-methylphenyl) 3-hydroxypropyl hydrogen phosphite

(2,6-ditert-butyl-4-methylphenyl) 3-hydroxypropyl hydrogen phosphite (PubChem CID 57082470) has the molecular formula C18H31O4P and a molecular weight of 342.42 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylphenyl) 3-hydroxypropyl hydrogen phosphite.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylphenyl) 3-hydroxypropyl hydrogen phosphite
PubChem CID57082470
Molecular FormulaC18H31O4P
Molecular Weight342.42 g/mol
Exact Mass342.20
IUPAC Name(2,6-ditert-butyl-4-methylphenyl) 3-hydroxypropyl hydrogen phosphite
SMILESCc1cc(C(C)(C)C)c(OP(O)OCCCO)c(C(C)(C)C)c1
InChIInChI=1S/C18H31O4P/c1-13-11-14(17(2,3)4)16(15(12-13)18(5,6)7)22-23(20)21-10-8-9-19/h11-12,19-20H,8-10H2,1-7H3
InChIKeyRFMQCWHZSCJREP-UHFFFAOYSA-N
XLogP4.59
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylphenyl) 3-hydroxypropyl hydrogen phosphite?
The IUPAC name of (2,6-ditert-butyl-4-methylphenyl) 3-hydroxypropyl hydrogen phosphite (CID 57082470) is (2,6-ditert-butyl-4-methylphenyl) 3-hydroxypropyl hydrogen phosphite.
What is the SMILES notation for (2,6-ditert-butyl-4-methylphenyl) 3-hydroxypropyl hydrogen phosphite?
The canonical SMILES for (2,6-ditert-butyl-4-methylphenyl) 3-hydroxypropyl hydrogen phosphite is Cc1cc(C(C)(C)C)c(OP(O)OCCCO)c(C(C)(C)C)c1.
What is the InChIKey of (2,6-ditert-butyl-4-methylphenyl) 3-hydroxypropyl hydrogen phosphite?
The InChIKey is RFMQCWHZSCJREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31O4P/c1-13-11-14(17(2,3)4)16(15(12-13)18(5,6)7)22-23(20)21-10-8-9-19/h11-12,19-20H,8-10H2,1-7H3.
What are the key properties of (2,6-ditert-butyl-4-methylphenyl) 3-hydroxypropyl hydrogen phosphite?
(2,6-ditert-butyl-4-methylphenyl) 3-hydroxypropyl hydrogen phosphite has a molecular weight of 342.42 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylphenyl) 3-hydroxypropyl hydrogen phosphite is sourced from PubChem (CID 57082470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).