(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate

C22H40O3 — CID 69102775

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate
SMILESCC1CCC(C(C)C)C(OC(=O)C(O)C2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C22H40O3/c1-13(2)17-9-7-15(5)11-19(17)21(23)22(24)25-20-12-16(6)8-10-18(20)14(3)4/h13-21,23H,7-12H2,1-6H3
InChIKeyDJQKBHOLVZSRFC-UHFFFAOYSA-N
MW352.56 g/mol
LogP5.06
Rot. Bonds5

About (5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate

(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate (PubChem CID 69102775) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate
PubChem CID69102775
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate
SMILESCC1CCC(C(C)C)C(OC(=O)C(O)C2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C22H40O3/c1-13(2)17-9-7-15(5)11-19(17)21(23)22(24)25-20-12-16(6)8-10-18(20)14(3)4/h13-21,23H,7-12H2,1-6H3
InChIKeyDJQKBHOLVZSRFC-UHFFFAOYSA-N
XLogP5.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate with MolForge

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Related Compounds

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
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 51407482
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
(5-methyl-2-propan-2-ylcyclohexyl) 3-(5-methyl-2-propan-2-ylcyclohexyl)butanoate
CID 23619357
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate
CID 156702086
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
[(2R)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate;[(2R)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate;[(2S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate;[(2S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate
CID 158093216

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate (CID 69102775) is (5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate is CC1CCC(C(C)C)C(OC(=O)C(O)C2CC(C)CCC2C(C)C)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate?
The InChIKey is DJQKBHOLVZSRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3/c1-13(2)17-9-7-15(5)11-19(17)21(23)22(24)25-20-12-16(6)8-10-18(20)14(3)4/h13-21,23H,7-12H2,1-6H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate has a molecular weight of 352.56 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate is sourced from PubChem (CID 69102775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).