dipropan-2-yl 2-[(1R)-3-oxocyclohexyl]propanedioate

C15H24O5 — CID 10826914

IUPACdipropan-2-yl 2-[(1R)-3-oxocyclohexyl]propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)[C@@H]1CCCC(=O)C1
InChIInChI=1S/C15H24O5/c1-9(2)19-14(17)13(15(18)20-10(3)4)11-6-5-7-12(16)8-11/h9-11,13H,5-8H2,1-4H3/t11-/m1/s1
InChIKeyCNULYXOVOBAZCJ-LLVKDONJSA-N
MW284.35 g/mol
LogP2.27
Rot. Bonds5

About dipropan-2-yl 2-[(1R)-3-oxocyclohexyl]propanedioate

dipropan-2-yl 2-[(1R)-3-oxocyclohexyl]propanedioate (PubChem CID 10826914) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is dipropan-2-yl 2-[(1R)-3-oxocyclohexyl]propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-[(1R)-3-oxocyclohexyl]propanedioate
PubChem CID10826914
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namedipropan-2-yl 2-[(1R)-3-oxocyclohexyl]propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)[C@@H]1CCCC(=O)C1
InChIInChI=1S/C15H24O5/c1-9(2)19-14(17)13(15(18)20-10(3)4)11-6-5-7-12(16)8-11/h9-11,13H,5-8H2,1-4H3/t11-/m1/s1
InChIKeyCNULYXOVOBAZCJ-LLVKDONJSA-N
XLogP2.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.27
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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Related Compounds

Cmldbu00002581
CID 358296
Ethyl 3-cyclohexyl-3-oxopropanoate
CID 266327
Methyl 6-methyl-2,4-cyclohexanedionecarboxylate
CID 4661376
Dimethyl (3-oxo-2-pentylcyclopentyl)malonate
CID 103546
1,1-Diethyl 4-oxocyclohexane-1,1-dicarboxylate
CID 2776071
7-(2'-((2''-Methyl-1''-oxobutoxy)methyl)-1'-cyclohexyl)-3-hydroxy-5-oxoheptanoic acid
CID 3082870
Dimethyl (R)-2-(3-oxocyclohexyl)malonate
CID 10082482
Diethyl 2-cyclohexylmalonate
CID 240541
Diethyl methyl(3-oxocyclohexyl)malonate
CID 103616
Diethyl 2-oxo-1,3-cyclohexanedipropionate
CID 317753
Methyl 2,2-dimethyl-4,6-dioxocyclohexanecarboxylate
CID 101027
(3S,4S,6S)-3-dodecanoyl-4,6-dimethyloxan-2-one
CID 17752713

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-[(1R)-3-oxocyclohexyl]propanedioate?
The IUPAC name of dipropan-2-yl 2-[(1R)-3-oxocyclohexyl]propanedioate (CID 10826914) is dipropan-2-yl 2-[(1R)-3-oxocyclohexyl]propanedioate.
What is the SMILES notation for dipropan-2-yl 2-[(1R)-3-oxocyclohexyl]propanedioate?
The canonical SMILES for dipropan-2-yl 2-[(1R)-3-oxocyclohexyl]propanedioate is CC(C)OC(=O)C(C(=O)OC(C)C)[C@@H]1CCCC(=O)C1.
What is the InChIKey of dipropan-2-yl 2-[(1R)-3-oxocyclohexyl]propanedioate?
The InChIKey is CNULYXOVOBAZCJ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H24O5/c1-9(2)19-14(17)13(15(18)20-10(3)4)11-6-5-7-12(16)8-11/h9-11,13H,5-8H2,1-4H3/t11-/m1/s1.
What are the key properties of dipropan-2-yl 2-[(1R)-3-oxocyclohexyl]propanedioate?
dipropan-2-yl 2-[(1R)-3-oxocyclohexyl]propanedioate has a molecular weight of 284.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-[(1R)-3-oxocyclohexyl]propanedioate is sourced from PubChem (CID 10826914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).