1,4-di(propan-2-yl)benzene;phosphoric acid

C12H21O4P — CID 174794178

IUPAC1,4-di(propan-2-yl)benzene;phosphoric acid
SMILESCC(C)c1ccc(C(C)C)cc1.O=P(O)(O)O
InChIInChI=1S/C12H18.H3O4P/c1-9(2)11-5-7-12(8-6-11)10(3)4;1-5(2,3)4/h5-10H,1-4H3;(H3,1,2,3,4)
InChIKeyJATFPFIPDHNGAJ-UHFFFAOYSA-N
MW260.27 g/mol
LogP3.00
Rot. Bonds2

About 1,4-di(propan-2-yl)benzene;phosphoric acid

1,4-di(propan-2-yl)benzene;phosphoric acid (PubChem CID 174794178) has the molecular formula C12H21O4P and a molecular weight of 260.27 g/mol. Its IUPAC name is 1,4-di(propan-2-yl)benzene;phosphoric acid.

Molecular Properties

Compound Name1,4-di(propan-2-yl)benzene;phosphoric acid
PubChem CID174794178
Molecular FormulaC12H21O4P
Molecular Weight260.27 g/mol
Exact Mass260.12
IUPAC Name1,4-di(propan-2-yl)benzene;phosphoric acid
SMILESCC(C)c1ccc(C(C)C)cc1.O=P(O)(O)O
InChIInChI=1S/C12H18.H3O4P/c1-9(2)11-5-7-12(8-6-11)10(3)4;1-5(2,3)4/h5-10H,1-4H3;(H3,1,2,3,4)
InChIKeyJATFPFIPDHNGAJ-UHFFFAOYSA-N
XLogP3.00
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

molecular hydrogen;(4-propan-2-ylphenyl)phosphonic acid
CID 170613639
1-bis(4-propan-2-ylphenyl)phosphoryl-4-propan-2-ylbenzene
CID 54050857
sodium;hydride;(4-propan-2-ylphenyl) dihydrogen phosphate
CID 174297750
sodium;1-phenyl-4-propan-2-ylbenzene;phosphoric acid
CID 174415637
[2-methyl-1,1-bis(4-propan-2-ylphenyl)propan-2-yl] dihydrogen phosphate
CID 162514629
magnesium;hydride;phosphono bis(4-propan-2-ylphenyl) phosphate
CID 173440052
1-dimethoxyphosphoryl-4-propan-2-ylbenzene
CID 102363229
methane;4-propan-2-ylphenol
CID 159328733
(4-propan-2-ylphenyl) propyl hydrogen phosphate
CID 175182097
1-[ethyl(methyl)phosphoryl]-4-propan-2-ylbenzene
CID 20772007
dihydroxy-methylidene-[(4-propan-2-ylphenyl)methyl]-λ5-phosphane
CID 88868788
1-[(1S)-1-bromoethyl]-4-propan-2-ylbenzene
CID 94675608

Frequently Asked Questions

What is the IUPAC name of 1,4-di(propan-2-yl)benzene;phosphoric acid?
The IUPAC name of 1,4-di(propan-2-yl)benzene;phosphoric acid (CID 174794178) is 1,4-di(propan-2-yl)benzene;phosphoric acid.
What is the SMILES notation for 1,4-di(propan-2-yl)benzene;phosphoric acid?
The canonical SMILES for 1,4-di(propan-2-yl)benzene;phosphoric acid is CC(C)c1ccc(C(C)C)cc1.O=P(O)(O)O.
What is the InChIKey of 1,4-di(propan-2-yl)benzene;phosphoric acid?
The InChIKey is JATFPFIPDHNGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.H3O4P/c1-9(2)11-5-7-12(8-6-11)10(3)4;1-5(2,3)4/h5-10H,1-4H3;(H3,1,2,3,4).
What are the key properties of 1,4-di(propan-2-yl)benzene;phosphoric acid?
1,4-di(propan-2-yl)benzene;phosphoric acid has a molecular weight of 260.27 g/mol, XLogP of 3.00, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(propan-2-yl)benzene;phosphoric acid is sourced from PubChem (CID 174794178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).