(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-hydroxyphenyl)-2-methoxyacetate

C19H28O4 — CID 174351886

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-hydroxyphenyl)-2-methoxyacetate
SMILESCOC(C(=O)OC1CC(C)CCC1C(C)C)c1ccc(O)cc1
InChIInChI=1S/C19H28O4/c1-12(2)16-10-5-13(3)11-17(16)23-19(21)18(22-4)14-6-8-15(20)9-7-14/h6-9,12-13,16-18,20H,5,10-11H2,1-4H3
InChIKeyCSSXJPIUBABHSD-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.08
Rot. Bonds5

About (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-hydroxyphenyl)-2-methoxyacetate

(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-hydroxyphenyl)-2-methoxyacetate (PubChem CID 174351886) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-hydroxyphenyl)-2-methoxyacetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-hydroxyphenyl)-2-methoxyacetate
PubChem CID174351886
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-hydroxyphenyl)-2-methoxyacetate
SMILESCOC(C(=O)OC1CC(C)CCC1C(C)C)c1ccc(O)cc1
InChIInChI=1S/C19H28O4/c1-12(2)16-10-5-13(3)11-17(16)23-19(21)18(22-4)14-6-8-15(20)9-7-14/h6-9,12-13,16-18,20H,5,10-11H2,1-4H3
InChIKeyCSSXJPIUBABHSD-UHFFFAOYSA-N
XLogP4.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-aminophenyl)-2-methoxyacetate
CID 174669057
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 51407482
1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate
CID 11887456
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxypropanoate
CID 42531163
[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
CID 59897726
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-cyclopentyl-2-(4-methylphenyl)acetate
CID 58136656
(5-methyl-2-propan-2-ylcyclohexyl) N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate
CID 87993550
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl 4-hydroxybenzoate
CID 69438928

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-hydroxyphenyl)-2-methoxyacetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-hydroxyphenyl)-2-methoxyacetate (CID 174351886) is (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-hydroxyphenyl)-2-methoxyacetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-hydroxyphenyl)-2-methoxyacetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-hydroxyphenyl)-2-methoxyacetate is COC(C(=O)OC1CC(C)CCC1C(C)C)c1ccc(O)cc1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-hydroxyphenyl)-2-methoxyacetate?
The InChIKey is CSSXJPIUBABHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-12(2)16-10-5-13(3)11-17(16)23-19(21)18(22-4)14-6-8-15(20)9-7-14/h6-9,12-13,16-18,20H,5,10-11H2,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-hydroxyphenyl)-2-methoxyacetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-hydroxyphenyl)-2-methoxyacetate has a molecular weight of 320.43 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-hydroxyphenyl)-2-methoxyacetate is sourced from PubChem (CID 174351886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).