2-methoxybenzoic acid;phenyl hydrogen carbonate

C15H14O6 — CID 66629291

IUPAC2-methoxybenzoic acid;phenyl hydrogen carbonate
SMILESCOc1ccccc1C(=O)O.O=C(O)Oc1ccccc1
InChIInChI=1S/C8H8O3.C7H6O3/c1-11-7-5-3-2-4-6(7)8(9)10;8-7(9)10-6-4-2-1-3-5-6/h2-5H,1H3,(H,9,10);1-5H,(H,8,9)
InChIKeyDVLQAYXHSPHFLF-UHFFFAOYSA-N
MW290.27 g/mol
LogP3.14
Rot. Bonds3

About 2-methoxybenzoic acid;phenyl hydrogen carbonate

2-methoxybenzoic acid;phenyl hydrogen carbonate (PubChem CID 66629291) has the molecular formula C15H14O6 and a molecular weight of 290.27 g/mol. Its IUPAC name is 2-methoxybenzoic acid;phenyl hydrogen carbonate.

Molecular Properties

Compound Name2-methoxybenzoic acid;phenyl hydrogen carbonate
PubChem CID66629291
Molecular FormulaC15H14O6
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Name2-methoxybenzoic acid;phenyl hydrogen carbonate
SMILESCOc1ccccc1C(=O)O.O=C(O)Oc1ccccc1
InChIInChI=1S/C8H8O3.C7H6O3/c1-11-7-5-3-2-4-6(7)8(9)10;8-7(9)10-6-4-2-1-3-5-6/h2-5H,1H3,(H,9,10);1-5H,(H,8,9)
InChIKeyDVLQAYXHSPHFLF-UHFFFAOYSA-N
XLogP3.14
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 53.14
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

phenyl hydrogen carbonate;2-propan-2-yloxybenzoic acid
CID 66628962
2-methoxybenzoic acid;bis(propan-2-ol)
CID 130236181
2-difluorothallanyloxybenzoic acid;2-methoxybenzoic acid
CID 142039253
(4-benzoylphenyl) 2-methoxybenzoate
CID 1234638
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
calcium bis(2-carboxy-6-methoxyphenolate)
CID 158722601
2-[2-(2-methoxyphenyl)phenyl]benzoic acid
CID 67896375
carbonic acid;methyl 2-hydroxybenzoate;phenyl hydrogen carbonate
CID 159882393
(4-methoxyphenyl) hydrogen carbonate
CID 19016633
phenyl hydrogen carbonate;sulfur dioxide
CID 67864453
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543

Frequently Asked Questions

What is the IUPAC name of 2-methoxybenzoic acid;phenyl hydrogen carbonate?
The IUPAC name of 2-methoxybenzoic acid;phenyl hydrogen carbonate (CID 66629291) is 2-methoxybenzoic acid;phenyl hydrogen carbonate.
What is the SMILES notation for 2-methoxybenzoic acid;phenyl hydrogen carbonate?
The canonical SMILES for 2-methoxybenzoic acid;phenyl hydrogen carbonate is COc1ccccc1C(=O)O.O=C(O)Oc1ccccc1.
What is the InChIKey of 2-methoxybenzoic acid;phenyl hydrogen carbonate?
The InChIKey is DVLQAYXHSPHFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.C7H6O3/c1-11-7-5-3-2-4-6(7)8(9)10;8-7(9)10-6-4-2-1-3-5-6/h2-5H,1H3,(H,9,10);1-5H,(H,8,9).
What are the key properties of 2-methoxybenzoic acid;phenyl hydrogen carbonate?
2-methoxybenzoic acid;phenyl hydrogen carbonate has a molecular weight of 290.27 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxybenzoic acid;phenyl hydrogen carbonate is sourced from PubChem (CID 66629291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).