(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2-(butanoyloxymethyl)-2,4-dimethyl-3-oxopentanoate

C23H40O6 — CID 58363792

IUPAC(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2-(butanoyloxymethyl)-2,4-dimethyl-3-oxopentanoate
SMILESCCCC(=O)OCC(C)(C(=O)OCOC1CC(C)CCC1C(C)C)C(=O)C(C)C
InChIInChI=1S/C23H40O6/c1-8-9-20(24)27-13-23(7,21(25)16(4)5)22(26)29-14-28-19-12-17(6)10-11-18(19)15(2)3/h15-19H,8-14H2,1-7H3
InChIKeyMTUIBVFMCHGMNE-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.54
Rot. Bonds11

About (5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2-(butanoyloxymethyl)-2,4-dimethyl-3-oxopentanoate

(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2-(butanoyloxymethyl)-2,4-dimethyl-3-oxopentanoate (PubChem CID 58363792) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2-(butanoyloxymethyl)-2,4-dimethyl-3-oxopentanoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2-(butanoyloxymethyl)-2,4-dimethyl-3-oxopentanoate
PubChem CID58363792
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2-(butanoyloxymethyl)-2,4-dimethyl-3-oxopentanoate
SMILESCCCC(=O)OCC(C)(C(=O)OCOC1CC(C)CCC1C(C)C)C(=O)C(C)C
InChIInChI=1S/C23H40O6/c1-8-9-20(24)27-13-23(7,21(25)16(4)5)22(26)29-14-28-19-12-17(6)10-11-18(19)15(2)3/h15-19H,8-14H2,1-7H3
InChIKeyMTUIBVFMCHGMNE-UHFFFAOYSA-N
XLogP4.54
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2-(butanoyloxymethyl)-2,4-dimethyl-3-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2,2-dimethylbutanoate
CID 58937638
2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 68536872
3-methyl-1-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one
CID 130410144
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
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-acetyl-2-methylpentanoate
CID 124768239
butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
CID 63416740
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxy-2-methylbutanoate
CID 10999687
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate
CID 12738090
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154
2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride
CID 12543931

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2-(butanoyloxymethyl)-2,4-dimethyl-3-oxopentanoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2-(butanoyloxymethyl)-2,4-dimethyl-3-oxopentanoate (CID 58363792) is (5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2-(butanoyloxymethyl)-2,4-dimethyl-3-oxopentanoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2-(butanoyloxymethyl)-2,4-dimethyl-3-oxopentanoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2-(butanoyloxymethyl)-2,4-dimethyl-3-oxopentanoate is CCCC(=O)OCC(C)(C(=O)OCOC1CC(C)CCC1C(C)C)C(=O)C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2-(butanoyloxymethyl)-2,4-dimethyl-3-oxopentanoate?
The InChIKey is MTUIBVFMCHGMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O6/c1-8-9-20(24)27-13-23(7,21(25)16(4)5)22(26)29-14-28-19-12-17(6)10-11-18(19)15(2)3/h15-19H,8-14H2,1-7H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2-(butanoyloxymethyl)-2,4-dimethyl-3-oxopentanoate?
(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2-(butanoyloxymethyl)-2,4-dimethyl-3-oxopentanoate has a molecular weight of 412.57 g/mol, XLogP of 4.54, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2-(butanoyloxymethyl)-2,4-dimethyl-3-oxopentanoate is sourced from PubChem (CID 58363792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).