2-(1-ethoxy-1-oxoheptan-3-yl)benzoic acid

C16H22O4 — CID 154081112

IUPAC2-(1-ethoxy-1-oxoheptan-3-yl)benzoic acid
SMILESCCCCC(CC(=O)OCC)c1ccccc1C(=O)O
InChIInChI=1S/C16H22O4/c1-3-5-8-12(11-15(17)20-4-2)13-9-6-7-10-14(13)16(18)19/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,18,19)
InChIKeyLUKWVRMBLKYXES-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.61
Rot. Bonds8

About 2-(1-ethoxy-1-oxoheptan-3-yl)benzoic acid

2-(1-ethoxy-1-oxoheptan-3-yl)benzoic acid (PubChem CID 154081112) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-(1-ethoxy-1-oxoheptan-3-yl)benzoic acid.

Molecular Properties

Compound Name2-(1-ethoxy-1-oxoheptan-3-yl)benzoic acid
PubChem CID154081112
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-(1-ethoxy-1-oxoheptan-3-yl)benzoic acid
SMILESCCCCC(CC(=O)OCC)c1ccccc1C(=O)O
InChIInChI=1S/C16H22O4/c1-3-5-8-12(11-15(17)20-4-2)13-9-6-7-10-14(13)16(18)19/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,18,19)
InChIKeyLUKWVRMBLKYXES-UHFFFAOYSA-N
XLogP3.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-1-acetyloxypentyl]benzoic acid
CID 71606428
2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride
CID 171201264
ethyl (3S)-6-amino-3-phenylhexanoate
CID 70000941
ethyl butanoate;phthalic acid
CID 175043682
ethyl 6-amino-3-phenylhexanoate;hydrochloride
CID 18322859
ethyl 3-(2-phenylethyl)heptanoate
CID 102077330
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid
CID 171898352
2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid
CID 171220824
ethyl (3R)-3-(2-hydroxyphenyl)pentanoate
CID 134944349
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
ethyl 3-hydroxy-3-(2-hydroxyphenyl)propanoate
CID 11183417
3-docosan-11-ylphthalic acid
CID 67127150

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxy-1-oxoheptan-3-yl)benzoic acid?
The IUPAC name of 2-(1-ethoxy-1-oxoheptan-3-yl)benzoic acid (CID 154081112) is 2-(1-ethoxy-1-oxoheptan-3-yl)benzoic acid.
What is the SMILES notation for 2-(1-ethoxy-1-oxoheptan-3-yl)benzoic acid?
The canonical SMILES for 2-(1-ethoxy-1-oxoheptan-3-yl)benzoic acid is CCCCC(CC(=O)OCC)c1ccccc1C(=O)O.
What is the InChIKey of 2-(1-ethoxy-1-oxoheptan-3-yl)benzoic acid?
The InChIKey is LUKWVRMBLKYXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-5-8-12(11-15(17)20-4-2)13-9-6-7-10-14(13)16(18)19/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,18,19).
What are the key properties of 2-(1-ethoxy-1-oxoheptan-3-yl)benzoic acid?
2-(1-ethoxy-1-oxoheptan-3-yl)benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxy-1-oxoheptan-3-yl)benzoic acid is sourced from PubChem (CID 154081112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).