benzoic acid;2-ethylhexanoic acid;propanoic acid

C18H28O6 — CID 166709274

IUPACbenzoic acid;2-ethylhexanoic acid;propanoic acid
SMILESCCC(=O)O.CCCCC(CC)C(=O)O.O=C(O)c1ccccc1
InChIInChI=1S/C8H16O2.C7H6O2.C3H6O2/c1-3-5-6-7(4-2)8(9)10;8-7(9)6-4-2-1-3-5-6;1-2-3(4)5/h7H,3-6H2,1-2H3,(H,9,10);1-5H,(H,8,9);2H2,1H3,(H,4,5)
InChIKeyZMNYKROFUCHHES-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.15
Rot. Bonds7

About benzoic acid;2-ethylhexanoic acid;propanoic acid

benzoic acid;2-ethylhexanoic acid;propanoic acid (PubChem CID 166709274) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is benzoic acid;2-ethylhexanoic acid;propanoic acid.

Molecular Properties

Compound Namebenzoic acid;2-ethylhexanoic acid;propanoic acid
PubChem CID166709274
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Namebenzoic acid;2-ethylhexanoic acid;propanoic acid
SMILESCCC(=O)O.CCCCC(CC)C(=O)O.O=C(O)c1ccccc1
InChIInChI=1S/C8H16O2.C7H6O2.C3H6O2/c1-3-5-6-7(4-2)8(9)10;8-7(9)6-4-2-1-3-5-6;1-2-3(4)5/h7H,3-6H2,1-2H3,(H,9,10);1-5H,(H,8,9);2H2,1H3,(H,4,5)
InChIKeyZMNYKROFUCHHES-UHFFFAOYSA-N
XLogP4.15
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethylhexanoic acid;toluene
CID 67379128
2-ethylhexanoic acid;4-nonoxybenzoic acid
CID 68744350
2-ethylhexanoic acid;palladium(2+)
CID 18629949
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
2-ethylhexanoic acid;niobium
CID 87060397
copper 2-ethylhexanoic acid
CID 54604905
tetrakis(2-ethylhexanoic acid);hafnium
CID 140535448
bis(2-ethylhexanoic acid);manganese(3+)
CID 175736722
bis(2-ethylhexanoic acid);manganese
CID 173402583
benzoic acid;heptane-3-sulfonamide
CID 175186637
cyclohexane;2-ethylhexanoic acid;nickel
CID 174366727
benzoic acid;decan-5-ol
CID 71345643

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-ethylhexanoic acid;propanoic acid?
The IUPAC name of benzoic acid;2-ethylhexanoic acid;propanoic acid (CID 166709274) is benzoic acid;2-ethylhexanoic acid;propanoic acid.
What is the SMILES notation for benzoic acid;2-ethylhexanoic acid;propanoic acid?
The canonical SMILES for benzoic acid;2-ethylhexanoic acid;propanoic acid is CCC(=O)O.CCCCC(CC)C(=O)O.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2-ethylhexanoic acid;propanoic acid?
The InChIKey is ZMNYKROFUCHHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C7H6O2.C3H6O2/c1-3-5-6-7(4-2)8(9)10;8-7(9)6-4-2-1-3-5-6;1-2-3(4)5/h7H,3-6H2,1-2H3,(H,9,10);1-5H,(H,8,9);2H2,1H3,(H,4,5).
What are the key properties of benzoic acid;2-ethylhexanoic acid;propanoic acid?
benzoic acid;2-ethylhexanoic acid;propanoic acid has a molecular weight of 340.42 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-ethylhexanoic acid;propanoic acid is sourced from PubChem (CID 166709274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).