dipropan-2-yl 2-[(1S)-3-oxocyclopentyl]propanedioate

C14H22O5 — CID 101089249

IUPACdipropan-2-yl 2-[(1S)-3-oxocyclopentyl]propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)[C@H]1CCC(=O)C1
InChIInChI=1S/C14H22O5/c1-8(2)18-13(16)12(14(17)19-9(3)4)10-5-6-11(15)7-10/h8-10,12H,5-7H2,1-4H3/t10-/m0/s1
InChIKeySVTQTAVRAQZVFT-JTQLQIEISA-N
MW270.32 g/mol
LogP1.88
Rot. Bonds5

About dipropan-2-yl 2-[(1S)-3-oxocyclopentyl]propanedioate

dipropan-2-yl 2-[(1S)-3-oxocyclopentyl]propanedioate (PubChem CID 101089249) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is dipropan-2-yl 2-[(1S)-3-oxocyclopentyl]propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-[(1S)-3-oxocyclopentyl]propanedioate
PubChem CID101089249
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Namedipropan-2-yl 2-[(1S)-3-oxocyclopentyl]propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)[C@H]1CCC(=O)C1
InChIInChI=1S/C14H22O5/c1-8(2)18-13(16)12(14(17)19-9(3)4)10-5-6-11(15)7-10/h8-10,12H,5-7H2,1-4H3/t10-/m0/s1
InChIKeySVTQTAVRAQZVFT-JTQLQIEISA-N
XLogP1.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.88
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 dipropan-2-yl 2-[(1S)-3-oxocyclopentyl]propanedioate?
The IUPAC name of dipropan-2-yl 2-[(1S)-3-oxocyclopentyl]propanedioate (CID 101089249) is dipropan-2-yl 2-[(1S)-3-oxocyclopentyl]propanedioate.
What is the SMILES notation for dipropan-2-yl 2-[(1S)-3-oxocyclopentyl]propanedioate?
The canonical SMILES for dipropan-2-yl 2-[(1S)-3-oxocyclopentyl]propanedioate is CC(C)OC(=O)C(C(=O)OC(C)C)[C@H]1CCC(=O)C1.
What is the InChIKey of dipropan-2-yl 2-[(1S)-3-oxocyclopentyl]propanedioate?
The InChIKey is SVTQTAVRAQZVFT-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22O5/c1-8(2)18-13(16)12(14(17)19-9(3)4)10-5-6-11(15)7-10/h8-10,12H,5-7H2,1-4H3/t10-/m0/s1.
What are the key properties of dipropan-2-yl 2-[(1S)-3-oxocyclopentyl]propanedioate?
dipropan-2-yl 2-[(1S)-3-oxocyclopentyl]propanedioate has a molecular weight of 270.32 g/mol, XLogP of 1.88, 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-[(1S)-3-oxocyclopentyl]propanedioate is sourced from PubChem (CID 101089249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).