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

C16H25O5P — CID 140959277

IUPAC[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] dihydrogen phosphate
SMILESCc1cc(C)c(C(C)(C)CC(=O)C(C)C)c(OP(=O)(O)O)c1
InChIInChI=1S/C16H25O5P/c1-10(2)13(17)9-16(5,6)15-12(4)7-11(3)8-14(15)21-22(18,19)20/h7-8,10H,9H2,1-6H3,(H2,18,19,20)
InChIKeyNMGORCAHDRVDKV-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.67
Rot. Bonds6

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

[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] dihydrogen phosphate (PubChem CID 140959277) has the molecular formula C16H25O5P and a molecular weight of 328.35 g/mol. Its IUPAC name is [2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] dihydrogen phosphate
PubChem CID140959277
Molecular FormulaC16H25O5P
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] dihydrogen phosphate
SMILESCc1cc(C)c(C(C)(C)CC(=O)C(C)C)c(OP(=O)(O)O)c1
InChIInChI=1S/C16H25O5P/c1-10(2)13(17)9-16(5,6)15-12(4)7-11(3)8-14(15)21-22(18,19)20/h7-8,10H,9H2,1-6H3,(H2,18,19,20)
InChIKeyNMGORCAHDRVDKV-UHFFFAOYSA-N
XLogP3.67
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,5-dimethyl-4-oxohexan-2-yl)-3-methylphenyl] dihydrogen phosphate
CID 90395423
5-(2,4-dimethyl-6-propan-2-yloxyphenyl)-2,5-dimethylhexan-3-one
CID 122674449
[3,5-dimethyl-2-[2-methyl-4-(methylamino)pent-4-en-2-yl]phenyl] dihydrogen phosphate
CID 89417723
S-[3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoyl]sulfanyl 3-methyl-3-(2-phosphonooxyphenyl)butanethioate
CID 134472806
[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one
CID 156861229
2-methylprop-2-enyl 3-[2-(2-amino-2-oxoethyl)-4-methyl-6-phosphonooxyphenyl]-3-methylbutanoate
CID 176979521
4-(2-aminooxy-4,6-dimethylphenyl)-4-methylpentan-2-one
CID 163410720
3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid
CID 23575529
[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate
CID 171526449
3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid
CID 10501488
[3-(2-amino-2-oxoethyl)-2-(4-hydroxy-2-methylbutan-2-yl)-5-methylphenyl] dihydrogen phosphate
CID 176979633
2-methylpropyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 176979371

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] dihydrogen phosphate?
The IUPAC name of [2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] dihydrogen phosphate (CID 140959277) is [2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] dihydrogen phosphate.
What is the SMILES notation for [2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] dihydrogen phosphate?
The canonical SMILES for [2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] dihydrogen phosphate is Cc1cc(C)c(C(C)(C)CC(=O)C(C)C)c(OP(=O)(O)O)c1.
What is the InChIKey of [2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] dihydrogen phosphate?
The InChIKey is NMGORCAHDRVDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25O5P/c1-10(2)13(17)9-16(5,6)15-12(4)7-11(3)8-14(15)21-22(18,19)20/h7-8,10H,9H2,1-6H3,(H2,18,19,20).
What are the key properties of [2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] dihydrogen phosphate?
[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] dihydrogen phosphate has a molecular weight of 328.35 g/mol, XLogP of 3.67, 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)-3,5-dimethylphenyl] dihydrogen phosphate is sourced from PubChem (CID 140959277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).