4-methyl-5-[(2S,3S,4S)-4-methyl-5-oxo-3-(3-oxobutyl)oxolan-2-yl]cyclopent-4-ene-1,3-dione

C15H18O5 — CID 25180953

IUPAC4-methyl-5-[(2S,3S,4S)-4-methyl-5-oxo-3-(3-oxobutyl)oxolan-2-yl]cyclopent-4-ene-1,3-dione
SMILESCC(=O)CC[C@H]1[C@H](C)C(=O)O[C@@H]1C1=C(C)C(=O)CC1=O
InChIInChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h8,10,14H,4-6H2,1-3H3/t8-,10-,14-/m0/s1
InChIKeyOEIXSGHSUKFZJN-BXGCZWRVSA-N
MW278.30 g/mol
LogP1.39
Rot. Bonds4

About 4-methyl-5-[(2S,3S,4S)-4-methyl-5-oxo-3-(3-oxobutyl)oxolan-2-yl]cyclopent-4-ene-1,3-dione

4-methyl-5-[(2S,3S,4S)-4-methyl-5-oxo-3-(3-oxobutyl)oxolan-2-yl]cyclopent-4-ene-1,3-dione (PubChem CID 25180953) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 4-methyl-5-[(2S,3S,4S)-4-methyl-5-oxo-3-(3-oxobutyl)oxolan-2-yl]cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-methyl-5-[(2S,3S,4S)-4-methyl-5-oxo-3-(3-oxobutyl)oxolan-2-yl]cyclopent-4-ene-1,3-dione
PubChem CID25180953
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name4-methyl-5-[(2S,3S,4S)-4-methyl-5-oxo-3-(3-oxobutyl)oxolan-2-yl]cyclopent-4-ene-1,3-dione
SMILESCC(=O)CC[C@H]1[C@H](C)C(=O)O[C@@H]1C1=C(C)C(=O)CC1=O
InChIInChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h8,10,14H,4-6H2,1-3H3/t8-,10-,14-/m0/s1
InChIKeyOEIXSGHSUKFZJN-BXGCZWRVSA-N
XLogP1.39
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.39
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 4-methyl-5-[(2S,3S,4S)-4-methyl-5-oxo-3-(3-oxobutyl)oxolan-2-yl]cyclopent-4-ene-1,3-dione?
The IUPAC name of 4-methyl-5-[(2S,3S,4S)-4-methyl-5-oxo-3-(3-oxobutyl)oxolan-2-yl]cyclopent-4-ene-1,3-dione (CID 25180953) is 4-methyl-5-[(2S,3S,4S)-4-methyl-5-oxo-3-(3-oxobutyl)oxolan-2-yl]cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-methyl-5-[(2S,3S,4S)-4-methyl-5-oxo-3-(3-oxobutyl)oxolan-2-yl]cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-methyl-5-[(2S,3S,4S)-4-methyl-5-oxo-3-(3-oxobutyl)oxolan-2-yl]cyclopent-4-ene-1,3-dione is CC(=O)CC[C@H]1[C@H](C)C(=O)O[C@@H]1C1=C(C)C(=O)CC1=O.
What is the InChIKey of 4-methyl-5-[(2S,3S,4S)-4-methyl-5-oxo-3-(3-oxobutyl)oxolan-2-yl]cyclopent-4-ene-1,3-dione?
The InChIKey is OEIXSGHSUKFZJN-BXGCZWRVSA-N. The full InChI is InChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h8,10,14H,4-6H2,1-3H3/t8-,10-,14-/m0/s1.
What are the key properties of 4-methyl-5-[(2S,3S,4S)-4-methyl-5-oxo-3-(3-oxobutyl)oxolan-2-yl]cyclopent-4-ene-1,3-dione?
4-methyl-5-[(2S,3S,4S)-4-methyl-5-oxo-3-(3-oxobutyl)oxolan-2-yl]cyclopent-4-ene-1,3-dione has a molecular weight of 278.30 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(2S,3S,4S)-4-methyl-5-oxo-3-(3-oxobutyl)oxolan-2-yl]cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 25180953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).