4-[4-[1-[(2S)-2-methylbutanoyl]oxyethyl]phenyl]benzoic acid

C20H22O4 — CID 14675905

IUPAC4-[4-[1-[(2S)-2-methylbutanoyl]oxyethyl]phenyl]benzoic acid
SMILESCC[C@H](C)C(=O)OC(C)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H22O4/c1-4-13(2)20(23)24-14(3)15-5-7-16(8-6-15)17-9-11-18(12-10-17)19(21)22/h5-14H,4H2,1-3H3,(H,21,22)/t13-,14?/m0/s1
InChIKeyZKGGIBWUSIQDEA-LSLKUGRBSA-N
MW326.39 g/mol
LogP4.70
Rot. Bonds6

About 4-[4-[1-[(2S)-2-methylbutanoyl]oxyethyl]phenyl]benzoic acid

4-[4-[1-[(2S)-2-methylbutanoyl]oxyethyl]phenyl]benzoic acid (PubChem CID 14675905) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 4-[4-[1-[(2S)-2-methylbutanoyl]oxyethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[1-[(2S)-2-methylbutanoyl]oxyethyl]phenyl]benzoic acid
PubChem CID14675905
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name4-[4-[1-[(2S)-2-methylbutanoyl]oxyethyl]phenyl]benzoic acid
SMILESCC[C@H](C)C(=O)OC(C)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H22O4/c1-4-13(2)20(23)24-14(3)15-5-7-16(8-6-15)17-9-11-18(12-10-17)19(21)22/h5-14H,4H2,1-3H3,(H,21,22)/t13-,14?/m0/s1
InChIKeyZKGGIBWUSIQDEA-LSLKUGRBSA-N
XLogP4.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)ethyl 2-methylbutanoate
CID 174934035
1-[4-(4-octylphenyl)phenyl]ethyl 2-methylbutanoate
CID 22162466
1-[4-(4-hexylphenyl)phenyl]ethyl 2-methylbutanoate
CID 22162452
4-[4-[1-(1-ethoxypropoxy)ethyl]phenyl]benzoic acid
CID 19011314
4-(1-acetyloxyethyl)benzoic acid
CID 57306237
4-(2-methylbutanoyloxymethyl)benzoic acid
CID 59266761
4-[1-(2-methylbutoxy)ethyl]benzoic acid
CID 14473442
4-(1-propoxyethyl)benzoic acid
CID 14473433
4-(1-decanoyloxyethyl)benzoic acid
CID 14675895
[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
CID 67736899
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
ethane;4-phenylbenzoic acid;propane
CID 156791718

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[(2S)-2-methylbutanoyl]oxyethyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[1-[(2S)-2-methylbutanoyl]oxyethyl]phenyl]benzoic acid (CID 14675905) is 4-[4-[1-[(2S)-2-methylbutanoyl]oxyethyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[1-[(2S)-2-methylbutanoyl]oxyethyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[1-[(2S)-2-methylbutanoyl]oxyethyl]phenyl]benzoic acid is CC[C@H](C)C(=O)OC(C)c1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[1-[(2S)-2-methylbutanoyl]oxyethyl]phenyl]benzoic acid?
The InChIKey is ZKGGIBWUSIQDEA-LSLKUGRBSA-N. The full InChI is InChI=1S/C20H22O4/c1-4-13(2)20(23)24-14(3)15-5-7-16(8-6-15)17-9-11-18(12-10-17)19(21)22/h5-14H,4H2,1-3H3,(H,21,22)/t13-,14?/m0/s1.
What are the key properties of 4-[4-[1-[(2S)-2-methylbutanoyl]oxyethyl]phenyl]benzoic acid?
4-[4-[1-[(2S)-2-methylbutanoyl]oxyethyl]phenyl]benzoic acid has a molecular weight of 326.39 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[(2S)-2-methylbutanoyl]oxyethyl]phenyl]benzoic acid is sourced from PubChem (CID 14675905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).