(2R)-3-[4-(5,5-dimethyl-3-oxohexyl)phenyl]-2-methylpropanoic acid

C18H26O3 — CID 130376605

IUPAC(2R)-3-[4-(5,5-dimethyl-3-oxohexyl)phenyl]-2-methylpropanoic acid
SMILESC[C@H](Cc1ccc(CCC(=O)CC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C18H26O3/c1-13(17(20)21)11-15-7-5-14(6-8-15)9-10-16(19)12-18(2,3)4/h5-8,13H,9-12H2,1-4H3,(H,20,21)/t13-/m1/s1
InChIKeyPAXRBBSGAVAOJE-CYBMUJFWSA-N
MW290.40 g/mol
LogP3.89
Rot. Bonds7

About (2R)-3-[4-(5,5-dimethyl-3-oxohexyl)phenyl]-2-methylpropanoic acid

(2R)-3-[4-(5,5-dimethyl-3-oxohexyl)phenyl]-2-methylpropanoic acid (PubChem CID 130376605) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (2R)-3-[4-(5,5-dimethyl-3-oxohexyl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-(5,5-dimethyl-3-oxohexyl)phenyl]-2-methylpropanoic acid
PubChem CID130376605
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(2R)-3-[4-(5,5-dimethyl-3-oxohexyl)phenyl]-2-methylpropanoic acid
SMILESC[C@H](Cc1ccc(CCC(=O)CC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C18H26O3/c1-13(17(20)21)11-15-7-5-14(6-8-15)9-10-16(19)12-18(2,3)4/h5-8,13H,9-12H2,1-4H3,(H,20,21)/t13-/m1/s1
InChIKeyPAXRBBSGAVAOJE-CYBMUJFWSA-N
XLogP3.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 115112809
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CID 14367773
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
2-methyl-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 84705639
ethane;2-methyl-3-phenylpropanoic acid
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3-[4-(3-methoxypropyl)phenyl]-2-methylpropanoic acid
CID 115112833
3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid
CID 84677758
3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride
CID 139945600
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
2-methyl-3-(4-pyrrol-1-ylphenyl)propanoic acid
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CID 95439232

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-(5,5-dimethyl-3-oxohexyl)phenyl]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[4-(5,5-dimethyl-3-oxohexyl)phenyl]-2-methylpropanoic acid (CID 130376605) is (2R)-3-[4-(5,5-dimethyl-3-oxohexyl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[4-(5,5-dimethyl-3-oxohexyl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[4-(5,5-dimethyl-3-oxohexyl)phenyl]-2-methylpropanoic acid is C[C@H](Cc1ccc(CCC(=O)CC(C)(C)C)cc1)C(=O)O.
What is the InChIKey of (2R)-3-[4-(5,5-dimethyl-3-oxohexyl)phenyl]-2-methylpropanoic acid?
The InChIKey is PAXRBBSGAVAOJE-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H26O3/c1-13(17(20)21)11-15-7-5-14(6-8-15)9-10-16(19)12-18(2,3)4/h5-8,13H,9-12H2,1-4H3,(H,20,21)/t13-/m1/s1.
What are the key properties of (2R)-3-[4-(5,5-dimethyl-3-oxohexyl)phenyl]-2-methylpropanoic acid?
(2R)-3-[4-(5,5-dimethyl-3-oxohexyl)phenyl]-2-methylpropanoic acid has a molecular weight of 290.40 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-(5,5-dimethyl-3-oxohexyl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 130376605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).