(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate

C15H26O3 — CID 156702086

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C15H26O3/c1-9(2)13-7-6-10(3)8-14(13)18-15(17)11(4)12(5)16/h9-11,13-14H,6-8H2,1-5H3
InChIKeyPRYBXZOLOBDLGE-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.22
Rot. Bonds4

About (5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate

(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate (PubChem CID 156702086) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate
PubChem CID156702086
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C15H26O3/c1-9(2)13-7-6-10(3)8-14(13)18-15(17)11(4)12(5)16/h9-11,13-14H,6-8H2,1-5H3
InChIKeyPRYBXZOLOBDLGE-UHFFFAOYSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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
[(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
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate
CID 69102775
(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-(dimethylamino)propanoate
CID 126504136
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
1-O-ethyl 5-O-(5-methyl-2-propan-2-ylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate
CID 2750823

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate (CID 156702086) is (5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate is CC(=O)C(C)C(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate?
The InChIKey is PRYBXZOLOBDLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-9(2)13-7-6-10(3)8-14(13)18-15(17)11(4)12(5)16/h9-11,13-14H,6-8H2,1-5H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate has a molecular weight of 254.37 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate is sourced from PubChem (CID 156702086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).