ethyl benzoate;phthalic acid

C17H16O6 — CID 159584831

IUPACethyl benzoate;phthalic acid
SMILESCCOC(=O)c1ccccc1.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C9H10O2.C8H6O4/c1-2-11-9(10)8-6-4-3-5-7-8;9-7(10)5-3-1-2-4-6(5)8(11)12/h3-7H,2H2,1H3;1-4H,(H,9,10)(H,11,12)
InChIKeyMJMCTVLSBNOUJG-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.95
Rot. Bonds4

About ethyl benzoate;phthalic acid

ethyl benzoate;phthalic acid (PubChem CID 159584831) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is ethyl benzoate;phthalic acid.

Molecular Properties

Compound Nameethyl benzoate;phthalic acid
PubChem CID159584831
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Nameethyl benzoate;phthalic acid
SMILESCCOC(=O)c1ccccc1.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C9H10O2.C8H6O4/c1-2-11-9(10)8-6-4-3-5-7-8;9-7(10)5-3-1-2-4-6(5)8(11)12/h3-7H,2H2,1H3;1-4H,(H,9,10)(H,11,12)
InChIKeyMJMCTVLSBNOUJG-UHFFFAOYSA-N
XLogP2.95
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 158970570
CID 158970570
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
ethyl benzoate;sulfuryl dichloride
CID 159512060
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
diethyl benzene-1,4-dicarboxylate;2,3-diethylterephthalic acid
CID 160968833
1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid
CID 53227860

Frequently Asked Questions

What is the IUPAC name of ethyl benzoate;phthalic acid?
The IUPAC name of ethyl benzoate;phthalic acid (CID 159584831) is ethyl benzoate;phthalic acid.
What is the SMILES notation for ethyl benzoate;phthalic acid?
The canonical SMILES for ethyl benzoate;phthalic acid is CCOC(=O)c1ccccc1.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of ethyl benzoate;phthalic acid?
The InChIKey is MJMCTVLSBNOUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C8H6O4/c1-2-11-9(10)8-6-4-3-5-7-8;9-7(10)5-3-1-2-4-6(5)8(11)12/h3-7H,2H2,1H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of ethyl benzoate;phthalic acid?
ethyl benzoate;phthalic acid has a molecular weight of 316.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl benzoate;phthalic acid is sourced from PubChem (CID 159584831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).