(2,6-dimethylphenyl)-(2,4,6-tributoxyphenyl)phosphanylidenemethanolate

C27H38O4P- — CID 141016517

IUPAC(2,6-dimethylphenyl)-(2,4,6-tributoxyphenyl)phosphanylidenemethanolate
SMILESCCCCOc1cc(OCCCC)c(/P=C(\[O-])c2c(C)cccc2C)c(OCCCC)c1
InChIInChI=1S/C27H39O4P/c1-6-9-15-29-22-18-23(30-16-10-7-2)26(24(19-22)31-17-11-8-3)32-27(28)25-20(4)13-12-14-21(25)5/h12-14,18-19,28H,6-11,15-17H2,1-5H3/p-1
InChIKeyXENFMPKSLXGMFA-UHFFFAOYSA-M
MW457.57 g/mol
LogP5.95
Rot. Bonds14

About (2,6-dimethylphenyl)-(2,4,6-tributoxyphenyl)phosphanylidenemethanolate

(2,6-dimethylphenyl)-(2,4,6-tributoxyphenyl)phosphanylidenemethanolate (PubChem CID 141016517) has the molecular formula C27H38O4P- and a molecular weight of 457.57 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-(2,4,6-tributoxyphenyl)phosphanylidenemethanolate.

Molecular Properties

Compound Name(2,6-dimethylphenyl)-(2,4,6-tributoxyphenyl)phosphanylidenemethanolate
PubChem CID141016517
Molecular FormulaC27H38O4P-
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Name(2,6-dimethylphenyl)-(2,4,6-tributoxyphenyl)phosphanylidenemethanolate
SMILESCCCCOc1cc(OCCCC)c(/P=C(\[O-])c2c(C)cccc2C)c(OCCCC)c1
InChIInChI=1S/C27H39O4P/c1-6-9-15-29-22-18-23(30-16-10-7-2)26(24(19-22)31-17-11-8-3)32-27(28)25-20(4)13-12-14-21(25)5/h12-14,18-19,28H,6-11,15-17H2,1-5H3/p-1
InChIKeyXENFMPKSLXGMFA-UHFFFAOYSA-M
XLogP5.95
TPSA50.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.95
H-Bond Donors ≤ 50
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-dimethylphenyl)-(2,4,6-tributoxyphenyl)phosphanylidenemethanolate?
The IUPAC name of (2,6-dimethylphenyl)-(2,4,6-tributoxyphenyl)phosphanylidenemethanolate (CID 141016517) is (2,6-dimethylphenyl)-(2,4,6-tributoxyphenyl)phosphanylidenemethanolate.
What is the SMILES notation for (2,6-dimethylphenyl)-(2,4,6-tributoxyphenyl)phosphanylidenemethanolate?
The canonical SMILES for (2,6-dimethylphenyl)-(2,4,6-tributoxyphenyl)phosphanylidenemethanolate is CCCCOc1cc(OCCCC)c(/P=C(\[O-])c2c(C)cccc2C)c(OCCCC)c1.
What is the InChIKey of (2,6-dimethylphenyl)-(2,4,6-tributoxyphenyl)phosphanylidenemethanolate?
The InChIKey is XENFMPKSLXGMFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H39O4P/c1-6-9-15-29-22-18-23(30-16-10-7-2)26(24(19-22)31-17-11-8-3)32-27(28)25-20(4)13-12-14-21(25)5/h12-14,18-19,28H,6-11,15-17H2,1-5H3/p-1.
What are the key properties of (2,6-dimethylphenyl)-(2,4,6-tributoxyphenyl)phosphanylidenemethanolate?
(2,6-dimethylphenyl)-(2,4,6-tributoxyphenyl)phosphanylidenemethanolate has a molecular weight of 457.57 g/mol, XLogP of 5.95, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)-(2,4,6-tributoxyphenyl)phosphanylidenemethanolate is sourced from PubChem (CID 141016517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).