4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid

C15H20O4 — CID 20548321

IUPAC4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid
SMILESCOC(=O)C(CCc1ccccc1)CC(C)C(=O)O
InChIInChI=1S/C15H20O4/c1-11(14(16)17)10-13(15(18)19-2)9-8-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,17)
InChIKeyBGQPBERDNFFWFZ-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.52
Rot. Bonds7

About 4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid

4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid (PubChem CID 20548321) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid
PubChem CID20548321
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid
SMILESCOC(=O)C(CCc1ccccc1)CC(C)C(=O)O
InChIInChI=1S/C15H20O4/c1-11(14(16)17)10-13(15(18)19-2)9-8-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,17)
InChIKeyBGQPBERDNFFWFZ-UHFFFAOYSA-N
XLogP2.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-methoxycarbonyl-5-phenylpentanoic acid
CID 18652850
methyl 4-oxo-2-(2-phenylethyl)pentanoate
CID 100937736
2,4-dimethyl-6-phenylhexanoic acid
CID 174481116
2-methyl-4-phenylbutanoic acid
CID 66896591
2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507
methyl 2-(ethylaminomethyl)-4-phenylbutanoate
CID 70089757
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
methyl 2-benzyl-4-methyl-5-oxohexanoate
CID 163944835
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate
CID 18370896
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748

Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid?
The IUPAC name of 4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid (CID 20548321) is 4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid.
What is the SMILES notation for 4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid?
The canonical SMILES for 4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid is COC(=O)C(CCc1ccccc1)CC(C)C(=O)O.
What is the InChIKey of 4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid?
The InChIKey is BGQPBERDNFFWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-11(14(16)17)10-13(15(18)19-2)9-8-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,17).
What are the key properties of 4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid?
4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid is sourced from PubChem (CID 20548321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).