phenyl 2,4,4-trimethylpentan-2-yl hydrogen phosphate

C14H23O4P — CID 20505103

IUPACphenyl 2,4,4-trimethylpentan-2-yl hydrogen phosphate
SMILESCC(C)(C)CC(C)(C)OP(=O)(O)Oc1ccccc1
InChIInChI=1S/C14H23O4P/c1-13(2,3)11-14(4,5)18-19(15,16)17-12-9-7-6-8-10-12/h6-10H,11H2,1-5H3,(H,15,16)
InChIKeyJBFMNOLPFNWMCC-UHFFFAOYSA-N
MW286.31 g/mol
LogP4.40
Rot. Bonds5

About phenyl 2,4,4-trimethylpentan-2-yl hydrogen phosphate

phenyl 2,4,4-trimethylpentan-2-yl hydrogen phosphate (PubChem CID 20505103) has the molecular formula C14H23O4P and a molecular weight of 286.31 g/mol. Its IUPAC name is phenyl 2,4,4-trimethylpentan-2-yl hydrogen phosphate.

Molecular Properties

Compound Namephenyl 2,4,4-trimethylpentan-2-yl hydrogen phosphate
PubChem CID20505103
Molecular FormulaC14H23O4P
Molecular Weight286.31 g/mol
Exact Mass286.13
IUPAC Namephenyl 2,4,4-trimethylpentan-2-yl hydrogen phosphate
SMILESCC(C)(C)CC(C)(C)OP(=O)(O)Oc1ccccc1
InChIInChI=1S/C14H23O4P/c1-13(2,3)11-14(4,5)18-19(15,16)17-12-9-7-6-8-10-12/h6-10H,11H2,1-5H3,(H,15,16)
InChIKeyJBFMNOLPFNWMCC-UHFFFAOYSA-N
XLogP4.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 54.40
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

phosphoric acid;2,4,4-trimethylpentan-2-yloxybenzene
CID 156565005
2,2-dimethylpropyl(phenoxy)phosphinic acid
CID 20835951
tris(diphenyl hydrogen phosphate);phosphane
CID 172751224
diphenyl hydrogen phosphate;dihydrate
CID 21115845
diphenyl hydrogen phosphate;silane
CID 175425543
dichloromethane;diphenyl hydrogen phosphate;hydrochloride
CID 174445960
hydroxy phenyl hydrogen phosphate
CID 19103302
(6-methyl-1,1-diphenylheptyl) phenyl hydrogen phosphate
CID 172697050
bis(2-methylbutan-2-yl) phenyl phosphate
CID 174786523
chloroform;diphenyl hydrogen phosphate
CID 174899919
[hydroxy(phenoxy)phosphoryl] acetate
CID 10198286
4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate
CID 101208823

Frequently Asked Questions

What is the IUPAC name of phenyl 2,4,4-trimethylpentan-2-yl hydrogen phosphate?
The IUPAC name of phenyl 2,4,4-trimethylpentan-2-yl hydrogen phosphate (CID 20505103) is phenyl 2,4,4-trimethylpentan-2-yl hydrogen phosphate.
What is the SMILES notation for phenyl 2,4,4-trimethylpentan-2-yl hydrogen phosphate?
The canonical SMILES for phenyl 2,4,4-trimethylpentan-2-yl hydrogen phosphate is CC(C)(C)CC(C)(C)OP(=O)(O)Oc1ccccc1.
What is the InChIKey of phenyl 2,4,4-trimethylpentan-2-yl hydrogen phosphate?
The InChIKey is JBFMNOLPFNWMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23O4P/c1-13(2,3)11-14(4,5)18-19(15,16)17-12-9-7-6-8-10-12/h6-10H,11H2,1-5H3,(H,15,16).
What are the key properties of phenyl 2,4,4-trimethylpentan-2-yl hydrogen phosphate?
phenyl 2,4,4-trimethylpentan-2-yl hydrogen phosphate has a molecular weight of 286.31 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2,4,4-trimethylpentan-2-yl hydrogen phosphate is sourced from PubChem (CID 20505103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).