(3R)-3-(3-methoxyphenyl)-2,2-dimethylhexanedioic acid

C15H20O5 — CID 7056874

IUPAC(3R)-3-(3-methoxyphenyl)-2,2-dimethylhexanedioic acid
SMILESCOc1cccc([C@@H](CCC(=O)O)C(C)(C)C(=O)O)c1
InChIInChI=1S/C15H20O5/c1-15(2,14(18)19)12(7-8-13(16)17)10-5-4-6-11(9-10)20-3/h4-6,9,12H,7-8H2,1-3H3,(H,16,17)(H,18,19)/t12-/m1/s1
InChIKeyBBKCGTNYGGOIPK-GFCCVEGCSA-N
MW280.32 g/mol
LogP2.75
Rot. Bonds7

About (3R)-3-(3-methoxyphenyl)-2,2-dimethylhexanedioic acid

(3R)-3-(3-methoxyphenyl)-2,2-dimethylhexanedioic acid (PubChem CID 7056874) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (3R)-3-(3-methoxyphenyl)-2,2-dimethylhexanedioic acid.

Molecular Properties

Compound Name(3R)-3-(3-methoxyphenyl)-2,2-dimethylhexanedioic acid
PubChem CID7056874
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(3R)-3-(3-methoxyphenyl)-2,2-dimethylhexanedioic acid
SMILESCOc1cccc([C@@H](CCC(=O)O)C(C)(C)C(=O)O)c1
InChIInChI=1S/C15H20O5/c1-15(2,14(18)19)12(7-8-13(16)17)10-5-4-6-11(9-10)20-3/h4-6,9,12H,7-8H2,1-3H3,(H,16,17)(H,18,19)/t12-/m1/s1
InChIKeyBBKCGTNYGGOIPK-GFCCVEGCSA-N
XLogP2.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid
CID 10599
4-amino-5-[1-(3-methoxyphenyl)ethylamino]-5-oxopentanoic acid
CID 64889104
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
4-[1-(3-methoxyphenyl)ethylamino]butanoic acid
CID 54920471
5-(3-methoxyphenyl)hexan-2-one
CID 83928904
[2-amino-2-(3-methoxyphenyl)ethyl]-tert-butylcarbamic acid
CID 89499594
2-(3-methoxyphenyl)-3-phenylbutanoic acid
CID 82140167
4-hydroxy-4-(3-methoxyphenoxy)pentanoic acid
CID 68841410
methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate
CID 60732490
2-(3-methoxyphenyl)-3-sulfanylpropanoic acid
CID 117243551
(3R)-3-amino-3-(3-methoxyphenyl)-2,2-dimethylpropan-1-ol
CID 171239631
4-hydroxy-4-(3-methoxyphenyl)-2-methyl-2-(methylcarbamoyl)butanoic acid
CID 114900161

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-methoxyphenyl)-2,2-dimethylhexanedioic acid?
The IUPAC name of (3R)-3-(3-methoxyphenyl)-2,2-dimethylhexanedioic acid (CID 7056874) is (3R)-3-(3-methoxyphenyl)-2,2-dimethylhexanedioic acid.
What is the SMILES notation for (3R)-3-(3-methoxyphenyl)-2,2-dimethylhexanedioic acid?
The canonical SMILES for (3R)-3-(3-methoxyphenyl)-2,2-dimethylhexanedioic acid is COc1cccc([C@@H](CCC(=O)O)C(C)(C)C(=O)O)c1.
What is the InChIKey of (3R)-3-(3-methoxyphenyl)-2,2-dimethylhexanedioic acid?
The InChIKey is BBKCGTNYGGOIPK-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20O5/c1-15(2,14(18)19)12(7-8-13(16)17)10-5-4-6-11(9-10)20-3/h4-6,9,12H,7-8H2,1-3H3,(H,16,17)(H,18,19)/t12-/m1/s1.
What are the key properties of (3R)-3-(3-methoxyphenyl)-2,2-dimethylhexanedioic acid?
(3R)-3-(3-methoxyphenyl)-2,2-dimethylhexanedioic acid has a molecular weight of 280.32 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-methoxyphenyl)-2,2-dimethylhexanedioic acid is sourced from PubChem (CID 7056874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).