3-[3-(2-oxocyclododecyl)propanoyl]oxolane-2,4-dione

C19H28O5 — CID 54184796

IUPAC3-[3-(2-oxocyclododecyl)propanoyl]oxolane-2,4-dione
SMILESO=C1CCCCCCCCCCC1CCC(=O)C1C(=O)COC1=O
InChIInChI=1S/C19H28O5/c20-15-10-8-6-4-2-1-3-5-7-9-14(15)11-12-16(21)18-17(22)13-24-19(18)23/h14,18H,1-13H2
InChIKeyPEISGVZACJIXCK-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.18
Rot. Bonds4

About 3-[3-(2-oxocyclododecyl)propanoyl]oxolane-2,4-dione

3-[3-(2-oxocyclododecyl)propanoyl]oxolane-2,4-dione (PubChem CID 54184796) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is 3-[3-(2-oxocyclododecyl)propanoyl]oxolane-2,4-dione.

Molecular Properties

Compound Name3-[3-(2-oxocyclododecyl)propanoyl]oxolane-2,4-dione
PubChem CID54184796
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name3-[3-(2-oxocyclododecyl)propanoyl]oxolane-2,4-dione
SMILESO=C1CCCCCCCCCCC1CCC(=O)C1C(=O)COC1=O
InChIInChI=1S/C19H28O5/c20-15-10-8-6-4-2-1-3-5-7-9-14(15)11-12-16(21)18-17(22)13-24-19(18)23/h14,18H,1-13H2
InChIKeyPEISGVZACJIXCK-UHFFFAOYSA-N
XLogP3.18
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.18
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

3-[(1R)-2-oxocyclododecyl]propanoic acid
CID 7018981
3-(2-oxocyclododecyl)propanoyl chloride
CID 54316934
2-(3-oxo-3-piperidin-1-ylpropyl)cyclohexan-1-one
CID 14393613
2-(3-methylbut-3-enyl)cyclohexan-1-one
CID 11217447
4-(2-oxocyclohexyl)butanoic acid
CID 10559385
2-(3-oxo-3-phenylpropyl)cycloheptan-1-one
CID 10824211
2-(4-diazo-3-oxobutyl)cycloheptan-1-one
CID 101125762
2-(3-oxoheptyl)cyclohexan-1-one
CID 71341464
2-(hydroxymethyl)cycloheptan-1-one
CID 13140470
(2R)-2-(3-oxo-3-phenylpropyl)cyclohexan-1-one
CID 712460
2-(3-oxo-3-phenylpropyl)cyclohexan-1-one
CID 2751330
2-(3-hydroxy-3-methylbutyl)cycloheptan-1-one
CID 79417135

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-oxocyclododecyl)propanoyl]oxolane-2,4-dione?
The IUPAC name of 3-[3-(2-oxocyclododecyl)propanoyl]oxolane-2,4-dione (CID 54184796) is 3-[3-(2-oxocyclododecyl)propanoyl]oxolane-2,4-dione.
What is the SMILES notation for 3-[3-(2-oxocyclododecyl)propanoyl]oxolane-2,4-dione?
The canonical SMILES for 3-[3-(2-oxocyclododecyl)propanoyl]oxolane-2,4-dione is O=C1CCCCCCCCCCC1CCC(=O)C1C(=O)COC1=O.
What is the InChIKey of 3-[3-(2-oxocyclododecyl)propanoyl]oxolane-2,4-dione?
The InChIKey is PEISGVZACJIXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c20-15-10-8-6-4-2-1-3-5-7-9-14(15)11-12-16(21)18-17(22)13-24-19(18)23/h14,18H,1-13H2.
What are the key properties of 3-[3-(2-oxocyclododecyl)propanoyl]oxolane-2,4-dione?
3-[3-(2-oxocyclododecyl)propanoyl]oxolane-2,4-dione has a molecular weight of 336.43 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-oxocyclododecyl)propanoyl]oxolane-2,4-dione is sourced from PubChem (CID 54184796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).