5-(2-ethyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid

C16H22O4 — CID 82267403

IUPAC5-(2-ethyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid
SMILESCCc1cc(OC(C)C)ccc1C(=O)CCCC(=O)O
InChIInChI=1S/C16H22O4/c1-4-12-10-13(20-11(2)3)8-9-14(12)15(17)6-5-7-16(18)19/h8-11H,4-7H2,1-3H3,(H,18,19)
InChIKeyMWXCCYPQFWEGIX-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.47
Rot. Bonds8

About 5-(2-ethyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid

5-(2-ethyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid (PubChem CID 82267403) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 5-(2-ethyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-ethyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid
PubChem CID82267403
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name5-(2-ethyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid
SMILESCCc1cc(OC(C)C)ccc1C(=O)CCCC(=O)O
InChIInChI=1S/C16H22O4/c1-4-12-10-13(20-11(2)3)8-9-14(12)15(17)6-5-7-16(18)19/h8-11H,4-7H2,1-3H3,(H,18,19)
InChIKeyMWXCCYPQFWEGIX-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-ethyl-4-propan-2-yloxyphenyl)-4-oxobutanoic acid
CID 82267401
propan-2-yl 2-ethyl-4-propan-2-yloxybenzoate
CID 82552007
5-(4-methoxy-2-propan-2-ylphenyl)-5-oxopentanoic acid
CID 82054166
5-(5-fluoro-2-propan-2-yloxyphenyl)-5-oxopentanoic acid
CID 82268290
(5S)-5-hydroxy-5-(4-propan-2-yloxyphenyl)pentanoic acid
CID 28945621
5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid
CID 82264480
3-(2-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 82265548
5-[2-methyl-4-(2-methylpropoxy)phenyl]-5-oxopentanoic acid
CID 82264546
5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid
CID 60933969
1-(4-propan-2-yloxyphenyl)pentan-1-one
CID 2170743
(2-ethyl-4-propan-2-yloxyphenyl)-piperazin-1-ylmethanone
CID 82267421
(3-aminophenyl)-(2-ethyl-4-propan-2-yloxyphenyl)methanone
CID 82267425

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid?
The IUPAC name of 5-(2-ethyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid (CID 82267403) is 5-(2-ethyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-ethyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-(2-ethyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid is CCc1cc(OC(C)C)ccc1C(=O)CCCC(=O)O.
What is the InChIKey of 5-(2-ethyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid?
The InChIKey is MWXCCYPQFWEGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-12-10-13(20-11(2)3)8-9-14(12)15(17)6-5-7-16(18)19/h8-11H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 5-(2-ethyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid?
5-(2-ethyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 82267403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).