phenyl hydrogen carbonate;2-propan-2-yloxybenzoic acid

C17H18O6 — CID 66628962

IUPACphenyl hydrogen carbonate;2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccccc1C(=O)O.O=C(O)Oc1ccccc1
InChIInChI=1S/C10H12O3.C7H6O3/c1-7(2)13-9-6-4-3-5-8(9)10(11)12;8-7(9)10-6-4-2-1-3-5-6/h3-7H,1-2H3,(H,11,12);1-5H,(H,8,9)
InChIKeyRPFKRYTUYHGYLT-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.92
Rot. Bonds4

About phenyl hydrogen carbonate;2-propan-2-yloxybenzoic acid

phenyl hydrogen carbonate;2-propan-2-yloxybenzoic acid (PubChem CID 66628962) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is phenyl hydrogen carbonate;2-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Namephenyl hydrogen carbonate;2-propan-2-yloxybenzoic acid
PubChem CID66628962
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Namephenyl hydrogen carbonate;2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccccc1C(=O)O.O=C(O)Oc1ccccc1
InChIInChI=1S/C10H12O3.C7H6O3/c1-7(2)13-9-6-4-3-5-8(9)10(11)12;8-7(9)10-6-4-2-1-3-5-6/h3-7H,1-2H3,(H,11,12);1-5H,(H,8,9)
InChIKeyRPFKRYTUYHGYLT-UHFFFAOYSA-N
XLogP3.92
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;bis(2-propan-2-yloxybenzoic acid)
CID 66629297
2-methoxybenzoic acid;phenyl hydrogen carbonate
CID 66629291
2-phenoxybenzoic acid;propan-2-ol
CID 159883753
2-propan-2-yloxybenzoyl chloride
CID 15921914
2-(1-phenoxyethylperoxy)benzoic acid
CID 21292810
2-(2-methylpropanoyloxy)benzoic acid
CID 54224926
2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid
CID 69287496
2-(2-methyl-1-phenylpropoxy)benzoic acid
CID 66602603
2-pent-3-yn-2-yloxybenzoic acid
CID 139639377
phenyl 5-bromo-2-propan-2-yloxybenzoate
CID 23013210
5-phenyl-2-propan-2-yloxybenzoic acid
CID 83969126
2-amino-2-phenyl-1-(2-propan-2-yloxyphenyl)ethanone
CID 116551128

Frequently Asked Questions

What is the IUPAC name of phenyl hydrogen carbonate;2-propan-2-yloxybenzoic acid?
The IUPAC name of phenyl hydrogen carbonate;2-propan-2-yloxybenzoic acid (CID 66628962) is phenyl hydrogen carbonate;2-propan-2-yloxybenzoic acid.
What is the SMILES notation for phenyl hydrogen carbonate;2-propan-2-yloxybenzoic acid?
The canonical SMILES for phenyl hydrogen carbonate;2-propan-2-yloxybenzoic acid is CC(C)Oc1ccccc1C(=O)O.O=C(O)Oc1ccccc1.
What is the InChIKey of phenyl hydrogen carbonate;2-propan-2-yloxybenzoic acid?
The InChIKey is RPFKRYTUYHGYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3.C7H6O3/c1-7(2)13-9-6-4-3-5-8(9)10(11)12;8-7(9)10-6-4-2-1-3-5-6/h3-7H,1-2H3,(H,11,12);1-5H,(H,8,9).
What are the key properties of phenyl hydrogen carbonate;2-propan-2-yloxybenzoic acid?
phenyl hydrogen carbonate;2-propan-2-yloxybenzoic acid has a molecular weight of 318.33 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl hydrogen carbonate;2-propan-2-yloxybenzoic acid is sourced from PubChem (CID 66628962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).