benzoic acid;ethyl 2-hydroxyhexanoate;formic acid

C16H24O7 — CID 141252032

IUPACbenzoic acid;ethyl 2-hydroxyhexanoate;formic acid
SMILESCCCCC(O)C(=O)OCC.O=C(O)c1ccccc1.O=CO
InChIInChI=1S/C8H16O3.C7H6O2.CH2O2/c1-3-5-6-7(9)8(10)11-4-2;8-7(9)6-4-2-1-3-5-6;2-1-3/h7,9H,3-6H2,1-2H3;1-5H,(H,8,9);1H,(H,2,3)
InChIKeyNORGZXTVGIUQIE-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.19
Rot. Bonds6

About benzoic acid;ethyl 2-hydroxyhexanoate;formic acid

benzoic acid;ethyl 2-hydroxyhexanoate;formic acid (PubChem CID 141252032) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is benzoic acid;ethyl 2-hydroxyhexanoate;formic acid.

Molecular Properties

Compound Namebenzoic acid;ethyl 2-hydroxyhexanoate;formic acid
PubChem CID141252032
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Namebenzoic acid;ethyl 2-hydroxyhexanoate;formic acid
SMILESCCCCC(O)C(=O)OCC.O=C(O)c1ccccc1.O=CO
InChIInChI=1S/C8H16O3.C7H6O2.CH2O2/c1-3-5-6-7(9)8(10)11-4-2;8-7(9)6-4-2-1-3-5-6;2-1-3/h7,9H,3-6H2,1-2H3;1-5H,(H,8,9);1H,(H,2,3)
InChIKeyNORGZXTVGIUQIE-UHFFFAOYSA-N
XLogP2.19
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;ethyl 2-hydroxyhexanoate;formic acid?
The IUPAC name of benzoic acid;ethyl 2-hydroxyhexanoate;formic acid (CID 141252032) is benzoic acid;ethyl 2-hydroxyhexanoate;formic acid.
What is the SMILES notation for benzoic acid;ethyl 2-hydroxyhexanoate;formic acid?
The canonical SMILES for benzoic acid;ethyl 2-hydroxyhexanoate;formic acid is CCCCC(O)C(=O)OCC.O=C(O)c1ccccc1.O=CO.
What is the InChIKey of benzoic acid;ethyl 2-hydroxyhexanoate;formic acid?
The InChIKey is NORGZXTVGIUQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3.C7H6O2.CH2O2/c1-3-5-6-7(9)8(10)11-4-2;8-7(9)6-4-2-1-3-5-6;2-1-3/h7,9H,3-6H2,1-2H3;1-5H,(H,8,9);1H,(H,2,3).
What are the key properties of benzoic acid;ethyl 2-hydroxyhexanoate;formic acid?
benzoic acid;ethyl 2-hydroxyhexanoate;formic acid has a molecular weight of 328.36 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;ethyl 2-hydroxyhexanoate;formic acid is sourced from PubChem (CID 141252032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).