(6-butyl-2,3-dimethylphenyl) (2,3-dimethylphenyl) hydrogen phosphate

C20H27O4P — CID 141256285

IUPAC(6-butyl-2,3-dimethylphenyl) (2,3-dimethylphenyl) hydrogen phosphate
SMILESCCCCc1ccc(C)c(C)c1OP(=O)(O)Oc1cccc(C)c1C
InChIInChI=1S/C20H27O4P/c1-6-7-10-18-13-12-15(3)17(5)20(18)24-25(21,22)23-19-11-8-9-14(2)16(19)4/h8-9,11-13H,6-7,10H2,1-5H3,(H,21,22)
InChIKeyQFTIHJKYFAYSLL-UHFFFAOYSA-N
MW362.41 g/mol
LogP5.82
Rot. Bonds7

About (6-butyl-2,3-dimethylphenyl) (2,3-dimethylphenyl) hydrogen phosphate

(6-butyl-2,3-dimethylphenyl) (2,3-dimethylphenyl) hydrogen phosphate (PubChem CID 141256285) has the molecular formula C20H27O4P and a molecular weight of 362.41 g/mol. Its IUPAC name is (6-butyl-2,3-dimethylphenyl) (2,3-dimethylphenyl) hydrogen phosphate.

Molecular Properties

Compound Name(6-butyl-2,3-dimethylphenyl) (2,3-dimethylphenyl) hydrogen phosphate
PubChem CID141256285
Molecular FormulaC20H27O4P
Molecular Weight362.41 g/mol
Exact Mass362.16
IUPAC Name(6-butyl-2,3-dimethylphenyl) (2,3-dimethylphenyl) hydrogen phosphate
SMILESCCCCc1ccc(C)c(C)c1OP(=O)(O)Oc1cccc(C)c1C
InChIInChI=1S/C20H27O4P/c1-6-7-10-18-13-12-15(3)17(5)20(18)24-25(21,22)23-19-11-8-9-14(2)16(19)4/h8-9,11-13H,6-7,10H2,1-5H3,(H,21,22)
InChIKeyQFTIHJKYFAYSLL-UHFFFAOYSA-N
XLogP5.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.41
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dibutyl-3-methylphenyl) dihydrogen phosphate
CID 151482301
bis(2-hexylphenyl) hydrogen phosphate
CID 14671068
bis(2,3-dimethylphenyl) propyl phosphate
CID 154093147
bis(2,3-dimethylphenyl) (4-propylphenyl) phosphate
CID 141032360
(2,3,4-tributylphenyl) (2,3,4-trimethylphenyl) carbonate
CID 67180491
N'-[2-(2,3-dimethylphenoxy)acetyl]hexanehydrazide
CID 17343961
2-(3-butyl-2,6-dimethylphenoxy)acetic acid
CID 142823771
1,2-dimethyl-3-[4-(3-methyl-4-pentylphenoxy)phenoxy]benzene
CID 167138417
(2-nonadecylphenyl) dihydrogen phosphate
CID 122612109
(2-nonylphenyl) dihydrogen phosphate
CID 14048761
[2,3-di(nonyl)phenoxy] dihydrogen phosphate
CID 88692553
CID 173004407
CID 173004407

Frequently Asked Questions

What is the IUPAC name of (6-butyl-2,3-dimethylphenyl) (2,3-dimethylphenyl) hydrogen phosphate?
The IUPAC name of (6-butyl-2,3-dimethylphenyl) (2,3-dimethylphenyl) hydrogen phosphate (CID 141256285) is (6-butyl-2,3-dimethylphenyl) (2,3-dimethylphenyl) hydrogen phosphate.
What is the SMILES notation for (6-butyl-2,3-dimethylphenyl) (2,3-dimethylphenyl) hydrogen phosphate?
The canonical SMILES for (6-butyl-2,3-dimethylphenyl) (2,3-dimethylphenyl) hydrogen phosphate is CCCCc1ccc(C)c(C)c1OP(=O)(O)Oc1cccc(C)c1C.
What is the InChIKey of (6-butyl-2,3-dimethylphenyl) (2,3-dimethylphenyl) hydrogen phosphate?
The InChIKey is QFTIHJKYFAYSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27O4P/c1-6-7-10-18-13-12-15(3)17(5)20(18)24-25(21,22)23-19-11-8-9-14(2)16(19)4/h8-9,11-13H,6-7,10H2,1-5H3,(H,21,22).
What are the key properties of (6-butyl-2,3-dimethylphenyl) (2,3-dimethylphenyl) hydrogen phosphate?
(6-butyl-2,3-dimethylphenyl) (2,3-dimethylphenyl) hydrogen phosphate has a molecular weight of 362.41 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-butyl-2,3-dimethylphenyl) (2,3-dimethylphenyl) hydrogen phosphate is sourced from PubChem (CID 141256285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).