2-(5-methyl-2-propan-2-ylcyclohexyl)-2-phenoxyacetic acid

C18H26O3 — CID 118599668

IUPAC2-(5-methyl-2-propan-2-ylcyclohexyl)-2-phenoxyacetic acid
SMILESCC1CCC(C(C)C)C(C(Oc2ccccc2)C(=O)O)C1
InChIInChI=1S/C18H26O3/c1-12(2)15-10-9-13(3)11-16(15)17(18(19)20)21-14-7-5-4-6-8-14/h4-8,12-13,15-17H,9-11H2,1-3H3,(H,19,20)
InChIKeyOCOGTUPYFTYGOW-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.23
Rot. Bonds5

About 2-(5-methyl-2-propan-2-ylcyclohexyl)-2-phenoxyacetic acid

2-(5-methyl-2-propan-2-ylcyclohexyl)-2-phenoxyacetic acid (PubChem CID 118599668) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 2-(5-methyl-2-propan-2-ylcyclohexyl)-2-phenoxyacetic acid.

Molecular Properties

Compound Name2-(5-methyl-2-propan-2-ylcyclohexyl)-2-phenoxyacetic acid
PubChem CID118599668
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name2-(5-methyl-2-propan-2-ylcyclohexyl)-2-phenoxyacetic acid
SMILESCC1CCC(C(C)C)C(C(Oc2ccccc2)C(=O)O)C1
InChIInChI=1S/C18H26O3/c1-12(2)15-10-9-13(3)11-16(15)17(18(19)20)21-14-7-5-4-6-8-14/h4-8,12-13,15-17H,9-11H2,1-3H3,(H,19,20)
InChIKeyOCOGTUPYFTYGOW-UHFFFAOYSA-N
XLogP4.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
2-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid
CID 57350907
phenacyl (1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 73053416
2-phenylethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 129275689
(2S)-4-methyl-1,2-di(propan-2-yl)cyclohexane
CID 169042978
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-phenylethanone
CID 43798246
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
(5-methyl-2-propan-2-ylcyclohexyl) 3-phenylprop-2-ynoate
CID 2750811
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
(E,1S)-1-(5-methyl-2-propan-2-ylcyclohexyl)-3-phenylprop-2-en-1-ol
CID 101174954

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-propan-2-ylcyclohexyl)-2-phenoxyacetic acid?
The IUPAC name of 2-(5-methyl-2-propan-2-ylcyclohexyl)-2-phenoxyacetic acid (CID 118599668) is 2-(5-methyl-2-propan-2-ylcyclohexyl)-2-phenoxyacetic acid.
What is the SMILES notation for 2-(5-methyl-2-propan-2-ylcyclohexyl)-2-phenoxyacetic acid?
The canonical SMILES for 2-(5-methyl-2-propan-2-ylcyclohexyl)-2-phenoxyacetic acid is CC1CCC(C(C)C)C(C(Oc2ccccc2)C(=O)O)C1.
What is the InChIKey of 2-(5-methyl-2-propan-2-ylcyclohexyl)-2-phenoxyacetic acid?
The InChIKey is OCOGTUPYFTYGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-12(2)15-10-9-13(3)11-16(15)17(18(19)20)21-14-7-5-4-6-8-14/h4-8,12-13,15-17H,9-11H2,1-3H3,(H,19,20).
What are the key properties of 2-(5-methyl-2-propan-2-ylcyclohexyl)-2-phenoxyacetic acid?
2-(5-methyl-2-propan-2-ylcyclohexyl)-2-phenoxyacetic acid has a molecular weight of 290.40 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-propan-2-ylcyclohexyl)-2-phenoxyacetic acid is sourced from PubChem (CID 118599668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).