1-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]cyclohexane-1-carboxylic acid

C19H28O3 — CID 117489779

IUPAC1-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(CC(C)(C)C)cc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C19H28O3/c1-18(2,3)13-14-8-9-16(22-4)15(12-14)19(17(20)21)10-6-5-7-11-19/h8-9,12H,5-7,10-11,13H2,1-4H3,(H,20,21)
InChIKeyNAKYFRVHZISDNU-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.57
Rot. Bonds4

About 1-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]cyclohexane-1-carboxylic acid

1-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]cyclohexane-1-carboxylic acid (PubChem CID 117489779) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]cyclohexane-1-carboxylic acid
PubChem CID117489779
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name1-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(CC(C)(C)C)cc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C19H28O3/c1-18(2,3)13-14-8-9-16(22-4)15(12-14)19(17(20)21)10-6-5-7-11-19/h8-9,12H,5-7,10-11,13H2,1-4H3,(H,20,21)
InChIKeyNAKYFRVHZISDNU-UHFFFAOYSA-N
XLogP4.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]cyclobutane-1-carboxylic acid
CID 117410597
1-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]cyclopentane-1-carboxylic acid
CID 117470761
1-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117412822
1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937782
1-(2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23151680
1-(5-tert-butyl-2-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 82296346
1-[4-(2,2-dimethylpropyl)phenyl]cyclopentane-1-carboxylic acid
CID 117405474
1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
CID 117477555
1-[2-methoxy-5-(2-methylbutan-2-yl)phenyl]cyclopropane-1-carboxylic acid
CID 117410551
1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383425
1-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383426
1-(4-bromo-2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117498389

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]cyclohexane-1-carboxylic acid (CID 117489779) is 1-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]cyclohexane-1-carboxylic acid is COc1ccc(CC(C)(C)C)cc1C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]cyclohexane-1-carboxylic acid?
The InChIKey is NAKYFRVHZISDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-18(2,3)13-14-8-9-16(22-4)15(12-14)19(17(20)21)10-6-5-7-11-19/h8-9,12H,5-7,10-11,13H2,1-4H3,(H,20,21).
What are the key properties of 1-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]cyclohexane-1-carboxylic acid?
1-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]cyclohexane-1-carboxylic acid has a molecular weight of 304.43 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117489779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).