trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

C14H20O5 — CID 6543144

IUPACtrans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCCCC(=O)[C@@H]1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O
InChIInChI=1S/C14H20O5/c1-5-6-8(15)10-9(16)7-14(2,3)11(12(10)17)13(18)19-4/h10-11H,5-7H2,1-4H3/t10-,11-/m1/s1
InChIKeyRIYBRKZTWIDBPE-GHMZBOCLSA-N
MW268.31 g/mol
LogP1.33
Rot. Bonds4

About trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate (PubChem CID 6543144) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
PubChem CID6543144
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Nametrans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCCCC(=O)[C@@H]1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O
InChIInChI=1S/C14H20O5/c1-5-6-8(15)10-9(16)7-14(2,3)11(12(10)17)13(18)19-4/h10-11H,5-7H2,1-4H3/t10-,11-/m1/s1
InChIKeyRIYBRKZTWIDBPE-GHMZBOCLSA-N
XLogP1.33
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate (CID 6543144) is trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate is CCCC(=O)[C@@H]1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O.
What is the InChIKey of trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
The InChIKey is RIYBRKZTWIDBPE-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H20O5/c1-5-6-8(15)10-9(16)7-14(2,3)11(12(10)17)13(18)19-4/h10-11H,5-7H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 6543144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).