(2,6-dibutyl-3-methylphenyl) dihydrogen phosphate

C15H25O4P — CID 151482301

IUPAC(2,6-dibutyl-3-methylphenyl) dihydrogen phosphate
SMILESCCCCc1ccc(C)c(CCCC)c1OP(=O)(O)O
InChIInChI=1S/C15H25O4P/c1-4-6-8-13-11-10-12(3)14(9-7-5-2)15(13)19-20(16,17)18/h10-11H,4-9H2,1-3H3,(H2,16,17,18)
InChIKeyPMSQLPKMZIYLIF-UHFFFAOYSA-N
MW300.33 g/mol
LogP4.15
Rot. Bonds8

About (2,6-dibutyl-3-methylphenyl) dihydrogen phosphate

(2,6-dibutyl-3-methylphenyl) dihydrogen phosphate (PubChem CID 151482301) has the molecular formula C15H25O4P and a molecular weight of 300.33 g/mol. Its IUPAC name is (2,6-dibutyl-3-methylphenyl) dihydrogen phosphate.

Molecular Properties

Compound Name(2,6-dibutyl-3-methylphenyl) dihydrogen phosphate
PubChem CID151482301
Molecular FormulaC15H25O4P
Molecular Weight300.33 g/mol
Exact Mass300.15
IUPAC Name(2,6-dibutyl-3-methylphenyl) dihydrogen phosphate
SMILESCCCCc1ccc(C)c(CCCC)c1OP(=O)(O)O
InChIInChI=1S/C15H25O4P/c1-4-6-8-13-11-10-12(3)14(9-7-5-2)15(13)19-20(16,17)18/h10-11H,4-9H2,1-3H3,(H2,16,17,18)
InChIKeyPMSQLPKMZIYLIF-UHFFFAOYSA-N
XLogP4.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 54.15
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

(6-butyl-2,3-dimethylphenyl) (2,3-dimethylphenyl) hydrogen phosphate
CID 141256285
(2,4-dibutylphenyl) dihydrogen phosphate
CID 20569368
(2,3-diethyl-4-methylphenyl) dihydrogen phosphate
CID 154150243
1,2,3,4-tetrabutylbenzene
CID 11220391
2,3-dibutyl-6-methylphenol;manganese
CID 174911131
(2-nonadecylphenyl) dihydrogen phosphate
CID 122612109
(2-nonylphenyl) dihydrogen phosphate
CID 14048761
[2,3-bis(2-ethylhexyl)-4-methylphenyl] dihydrogen phosphate
CID 66887191
(2,3,4-tributylphenyl) (2,3,4-trimethylphenyl) carbonate
CID 67180491
sodium;hydride;(2-octylphenyl) dihydrogen phosphate
CID 173327470
2-(3-butyl-2,6-dimethylphenoxy)acetic acid
CID 142823771
dihydroxy-sulfanylidene-(2,3,4-trihexylphenoxy)-λ5-phosphane
CID 23331135

Frequently Asked Questions

What is the IUPAC name of (2,6-dibutyl-3-methylphenyl) dihydrogen phosphate?
The IUPAC name of (2,6-dibutyl-3-methylphenyl) dihydrogen phosphate (CID 151482301) is (2,6-dibutyl-3-methylphenyl) dihydrogen phosphate.
What is the SMILES notation for (2,6-dibutyl-3-methylphenyl) dihydrogen phosphate?
The canonical SMILES for (2,6-dibutyl-3-methylphenyl) dihydrogen phosphate is CCCCc1ccc(C)c(CCCC)c1OP(=O)(O)O.
What is the InChIKey of (2,6-dibutyl-3-methylphenyl) dihydrogen phosphate?
The InChIKey is PMSQLPKMZIYLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25O4P/c1-4-6-8-13-11-10-12(3)14(9-7-5-2)15(13)19-20(16,17)18/h10-11H,4-9H2,1-3H3,(H2,16,17,18).
What are the key properties of (2,6-dibutyl-3-methylphenyl) dihydrogen phosphate?
(2,6-dibutyl-3-methylphenyl) dihydrogen phosphate has a molecular weight of 300.33 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dibutyl-3-methylphenyl) dihydrogen phosphate is sourced from PubChem (CID 151482301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).