ethyl butanoate;phthalic acid

C14H18O6 — CID 175043682

IUPACethyl butanoate;phthalic acid
SMILESCCCC(=O)OCC.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C6H12O2/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-3-5-6(7)8-4-2/h1-4H,(H,9,10)(H,11,12);3-5H2,1-2H3
InChIKeyUTNIRKLSLLXYCZ-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.43
Rot. Bonds5

About ethyl butanoate;phthalic acid

ethyl butanoate;phthalic acid (PubChem CID 175043682) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is ethyl butanoate;phthalic acid.

Molecular Properties

Compound Nameethyl butanoate;phthalic acid
PubChem CID175043682
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Nameethyl butanoate;phthalic acid
SMILESCCCC(=O)OCC.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C6H12O2/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-3-5-6(7)8-4-2/h1-4H,(H,9,10)(H,11,12);3-5H2,1-2H3
InChIKeyUTNIRKLSLLXYCZ-UHFFFAOYSA-N
XLogP2.43
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
2-(4-ethoxy-4-oxobutoxy)benzoic acid
CID 139610129
ethane;2-[(5-ethoxy-5-oxopentan-2-ylidene)amino]benzoic acid
CID 143804367
ethyl benzoate;phthalic acid
CID 159584831
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
4-(4-ethoxy-4-oxobutyl)naphthalene-1-carboxylic acid
CID 71469361
2-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 1302464
ethyl 2-methylprop-2-enoate;phthalic acid
CID 66831473
ethyl 4-(2-methylphenyl)-4-oxobutanoate
CID 24727317

Frequently Asked Questions

What is the IUPAC name of ethyl butanoate;phthalic acid?
The IUPAC name of ethyl butanoate;phthalic acid (CID 175043682) is ethyl butanoate;phthalic acid.
What is the SMILES notation for ethyl butanoate;phthalic acid?
The canonical SMILES for ethyl butanoate;phthalic acid is CCCC(=O)OCC.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of ethyl butanoate;phthalic acid?
The InChIKey is UTNIRKLSLLXYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C6H12O2/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-3-5-6(7)8-4-2/h1-4H,(H,9,10)(H,11,12);3-5H2,1-2H3.
What are the key properties of ethyl butanoate;phthalic acid?
ethyl butanoate;phthalic acid has a molecular weight of 282.29 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl butanoate;phthalic acid is sourced from PubChem (CID 175043682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).