2-(2,3-dimethylphenyl)propan-2-yl phosphono hydrogen phosphate

C11H18O7P2 — CID 154379254

IUPAC2-(2,3-dimethylphenyl)propan-2-yl phosphono hydrogen phosphate
SMILESCc1cccc(C(C)(C)OP(=O)(O)OP(=O)(O)O)c1C
InChIInChI=1S/C11H18O7P2/c1-8-6-5-7-10(9(8)2)11(3,4)17-20(15,16)18-19(12,13)14/h5-7H,1-4H3,(H,15,16)(H2,12,13,14)
InChIKeyKTEOPBACOGRLPW-UHFFFAOYSA-N
MW324.21 g/mol
LogP2.76
Rot. Bonds5

About 2-(2,3-dimethylphenyl)propan-2-yl phosphono hydrogen phosphate

2-(2,3-dimethylphenyl)propan-2-yl phosphono hydrogen phosphate (PubChem CID 154379254) has the molecular formula C11H18O7P2 and a molecular weight of 324.21 g/mol. Its IUPAC name is 2-(2,3-dimethylphenyl)propan-2-yl phosphono hydrogen phosphate.

Molecular Properties

Compound Name2-(2,3-dimethylphenyl)propan-2-yl phosphono hydrogen phosphate
PubChem CID154379254
Molecular FormulaC11H18O7P2
Molecular Weight324.21 g/mol
Exact Mass324.05
IUPAC Name2-(2,3-dimethylphenyl)propan-2-yl phosphono hydrogen phosphate
SMILESCc1cccc(C(C)(C)OP(=O)(O)OP(=O)(O)O)c1C
InChIInChI=1S/C11H18O7P2/c1-8-6-5-7-10(9(8)2)11(3,4)17-20(15,16)18-19(12,13)14/h5-7H,1-4H3,(H,15,16)(H2,12,13,14)
InChIKeyKTEOPBACOGRLPW-UHFFFAOYSA-N
XLogP2.76
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2,3-dimethylphenyl)propan-2-yl phosphono hydrogen 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

phosphoric acid;tris(1,2,3-trimethylbenzene)
CID 175926272
[hydroxy(phosphonooxy)phosphoryl]oxy-N-(5-methylnaphthalen-1-yl)phosphonamidic acid
CID 161093480
2-(2,3-dimethylphenyl)-2-hydroxypropanal
CID 66040528
[bis(2-methylphenyl)-phenylmethyl] dihydrogen phosphate
CID 162514642
2-(2,3-dimethylphenyl)-N-methylpropan-2-amine
CID 82280621
3-(2,3-dimethylphenyl)pentan-3-ol
CID 62549371
2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylbenzoic acid
CID 57310076
acetyl 2,2-bis(2,3-dimethylphenyl)-2-hydroxyacetate
CID 54419247
acetic acid;2-(2,3-dimethylphenyl)propan-2-amine
CID 173060672
2-(2,3-dimethylphenyl)propan-2-amine;ethane
CID 170725770
2-(2,3-dimethylphenyl)-1,1,1-trifluoropropan-2-ol
CID 58543603
2-(2,3-dimethylphenyl)-3-methylbutan-2-ol
CID 62549372

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenyl)propan-2-yl phosphono hydrogen phosphate?
The IUPAC name of 2-(2,3-dimethylphenyl)propan-2-yl phosphono hydrogen phosphate (CID 154379254) is 2-(2,3-dimethylphenyl)propan-2-yl phosphono hydrogen phosphate.
What is the SMILES notation for 2-(2,3-dimethylphenyl)propan-2-yl phosphono hydrogen phosphate?
The canonical SMILES for 2-(2,3-dimethylphenyl)propan-2-yl phosphono hydrogen phosphate is Cc1cccc(C(C)(C)OP(=O)(O)OP(=O)(O)O)c1C.
What is the InChIKey of 2-(2,3-dimethylphenyl)propan-2-yl phosphono hydrogen phosphate?
The InChIKey is KTEOPBACOGRLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O7P2/c1-8-6-5-7-10(9(8)2)11(3,4)17-20(15,16)18-19(12,13)14/h5-7H,1-4H3,(H,15,16)(H2,12,13,14).
What are the key properties of 2-(2,3-dimethylphenyl)propan-2-yl phosphono hydrogen phosphate?
2-(2,3-dimethylphenyl)propan-2-yl phosphono hydrogen phosphate has a molecular weight of 324.21 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenyl)propan-2-yl phosphono hydrogen phosphate is sourced from PubChem (CID 154379254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).