[2-(2,5-dimethyl-4-oxohexan-2-yl)-3-methylphenyl] dihydrogen phosphate

C15H23O5P — CID 90395423

IUPAC[2-(2,5-dimethyl-4-oxohexan-2-yl)-3-methylphenyl] dihydrogen phosphate
SMILESCc1cccc(OP(=O)(O)O)c1C(C)(C)CC(=O)C(C)C
InChIInChI=1S/C15H23O5P/c1-10(2)12(16)9-15(4,5)14-11(3)7-6-8-13(14)20-21(17,18)19/h6-8,10H,9H2,1-5H3,(H2,17,18,19)
InChIKeyJPOVTONTWAFUBZ-UHFFFAOYSA-N
MW314.32 g/mol
LogP3.36
Rot. Bonds6

About [2-(2,5-dimethyl-4-oxohexan-2-yl)-3-methylphenyl] dihydrogen phosphate

[2-(2,5-dimethyl-4-oxohexan-2-yl)-3-methylphenyl] dihydrogen phosphate (PubChem CID 90395423) has the molecular formula C15H23O5P and a molecular weight of 314.32 g/mol. Its IUPAC name is [2-(2,5-dimethyl-4-oxohexan-2-yl)-3-methylphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-4-oxohexan-2-yl)-3-methylphenyl] dihydrogen phosphate
PubChem CID90395423
Molecular FormulaC15H23O5P
Molecular Weight314.32 g/mol
Exact Mass314.13
IUPAC Name[2-(2,5-dimethyl-4-oxohexan-2-yl)-3-methylphenyl] dihydrogen phosphate
SMILESCc1cccc(OP(=O)(O)O)c1C(C)(C)CC(=O)C(C)C
InChIInChI=1S/C15H23O5P/c1-10(2)12(16)9-15(4,5)14-11(3)7-6-8-13(14)20-21(17,18)19/h6-8,10H,9H2,1-5H3,(H2,17,18,19)
InChIKeyJPOVTONTWAFUBZ-UHFFFAOYSA-N
XLogP3.36
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] dihydrogen phosphate
CID 140959277
5-(2,4-dimethyl-6-propan-2-yloxyphenyl)-2,5-dimethylhexan-3-one
CID 122674449
[3-methyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate
CID 170949266
S-[3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoyl]sulfanyl 3-methyl-3-(2-phosphonooxyphenyl)butanethioate
CID 134472806
1,1'-biphenyl;(2-methylphenyl) dihydrogen phosphate
CID 174514664
[2-[4-[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3-methylphenyl] dihydrogen phosphate
CID 11387722
[2-[4-[2-[(5E)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]indol-1-yl]-2-methyl-4-oxobutan-2-yl]-3-methylphenyl] dihydrogen phosphate
CID 11512659
[3,5-dimethyl-2-[2-methyl-4-(methylamino)pent-4-en-2-yl]phenyl] dihydrogen phosphate
CID 89417723
(2-methylphenyl) 3,3-dimethylbutanoate
CID 78776850
(2-fluorosulfonylphenyl) dihydrogen phosphate
CID 175215288
(3-fluoro-2-methylphenyl) dihydrogen phosphate
CID 122607374
(2-methylphenyl) dihydrogen phosphate;triphenyl phosphate
CID 175331630

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-4-oxohexan-2-yl)-3-methylphenyl] dihydrogen phosphate?
The IUPAC name of [2-(2,5-dimethyl-4-oxohexan-2-yl)-3-methylphenyl] dihydrogen phosphate (CID 90395423) is [2-(2,5-dimethyl-4-oxohexan-2-yl)-3-methylphenyl] dihydrogen phosphate.
What is the SMILES notation for [2-(2,5-dimethyl-4-oxohexan-2-yl)-3-methylphenyl] dihydrogen phosphate?
The canonical SMILES for [2-(2,5-dimethyl-4-oxohexan-2-yl)-3-methylphenyl] dihydrogen phosphate is Cc1cccc(OP(=O)(O)O)c1C(C)(C)CC(=O)C(C)C.
What is the InChIKey of [2-(2,5-dimethyl-4-oxohexan-2-yl)-3-methylphenyl] dihydrogen phosphate?
The InChIKey is JPOVTONTWAFUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23O5P/c1-10(2)12(16)9-15(4,5)14-11(3)7-6-8-13(14)20-21(17,18)19/h6-8,10H,9H2,1-5H3,(H2,17,18,19).
What are the key properties of [2-(2,5-dimethyl-4-oxohexan-2-yl)-3-methylphenyl] dihydrogen phosphate?
[2-(2,5-dimethyl-4-oxohexan-2-yl)-3-methylphenyl] dihydrogen phosphate has a molecular weight of 314.32 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-4-oxohexan-2-yl)-3-methylphenyl] dihydrogen phosphate is sourced from PubChem (CID 90395423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).