[2,3-di(pentan-2-yl)phenyl] dihydrogen phosphate

C16H27O4P — CID 22497485

IUPAC[2,3-di(pentan-2-yl)phenyl] dihydrogen phosphate
SMILESCCCC(C)c1cccc(OP(=O)(O)O)c1C(C)CCC
InChIInChI=1S/C16H27O4P/c1-5-8-12(3)14-10-7-11-15(20-21(17,18)19)16(14)13(4)9-6-2/h7,10-13H,5-6,8-9H2,1-4H3,(H2,17,18,19)
InChIKeyOGZFFFWIONNPKI-UHFFFAOYSA-N
MW314.36 g/mol
LogP4.97
Rot. Bonds8

About [2,3-di(pentan-2-yl)phenyl] dihydrogen phosphate

[2,3-di(pentan-2-yl)phenyl] dihydrogen phosphate (PubChem CID 22497485) has the molecular formula C16H27O4P and a molecular weight of 314.36 g/mol. Its IUPAC name is [2,3-di(pentan-2-yl)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2,3-di(pentan-2-yl)phenyl] dihydrogen phosphate
PubChem CID22497485
Molecular FormulaC16H27O4P
Molecular Weight314.36 g/mol
Exact Mass314.16
IUPAC Name[2,3-di(pentan-2-yl)phenyl] dihydrogen phosphate
SMILESCCCC(C)c1cccc(OP(=O)(O)O)c1C(C)CCC
InChIInChI=1S/C16H27O4P/c1-5-8-12(3)14-10-7-11-15(20-21(17,18)19)16(14)13(4)9-6-2/h7,10-13H,5-6,8-9H2,1-4H3,(H2,17,18,19)
InChIKeyOGZFFFWIONNPKI-UHFFFAOYSA-N
XLogP4.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-(2-pentan-2-ylphenyl)hydroxylamine
CID 173492752
[2-[1-fluoro-2-oxo-2-(propylamino)ethyl]phenyl] dihydrogen phosphate
CID 158731813
[3-hydroxy-2-[1-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate
CID 70148143
chloro-[2,3-di(propan-2-yl)phenoxy]phosphinic acid
CID 151663674
[5-hydroxy-2-[1-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate
CID 70147900
[2-(difluoromethyl)phenyl] dihydrogen phosphate
CID 69493795
[3-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate
CID 22673477
dimethyl-bis(2-pentan-2-ylphenoxy)stannane
CID 67503480
1-ethyl-2-[(2S)-pentan-2-yl]benzene
CID 144927407
[2-(2-pentylnonyl)phenyl] dihydrogen phosphate
CID 150964075
(2-tetradecoxyphenyl) dihydrogen phosphate
CID 23178967
(3-butan-2-yloxy-2-prop-2-ynylphenyl) dihydrogen phosphate
CID 152629743

Frequently Asked Questions

What is the IUPAC name of [2,3-di(pentan-2-yl)phenyl] dihydrogen phosphate?
The IUPAC name of [2,3-di(pentan-2-yl)phenyl] dihydrogen phosphate (CID 22497485) is [2,3-di(pentan-2-yl)phenyl] dihydrogen phosphate.
What is the SMILES notation for [2,3-di(pentan-2-yl)phenyl] dihydrogen phosphate?
The canonical SMILES for [2,3-di(pentan-2-yl)phenyl] dihydrogen phosphate is CCCC(C)c1cccc(OP(=O)(O)O)c1C(C)CCC.
What is the InChIKey of [2,3-di(pentan-2-yl)phenyl] dihydrogen phosphate?
The InChIKey is OGZFFFWIONNPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27O4P/c1-5-8-12(3)14-10-7-11-15(20-21(17,18)19)16(14)13(4)9-6-2/h7,10-13H,5-6,8-9H2,1-4H3,(H2,17,18,19).
What are the key properties of [2,3-di(pentan-2-yl)phenyl] dihydrogen phosphate?
[2,3-di(pentan-2-yl)phenyl] dihydrogen phosphate has a molecular weight of 314.36 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-di(pentan-2-yl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 22497485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).