3-(2-ethylbutyl)-4-(4-hydroperoxy-3,5,5-trimethylheptyl)oxolane-2,5-dione

C20H36O5 — CID 21133619

IUPAC3-(2-ethylbutyl)-4-(4-hydroperoxy-3,5,5-trimethylheptyl)oxolane-2,5-dione
SMILESCCC(CC)CC1C(=O)OC(=O)C1CCC(C)C(OO)C(C)(C)CC
InChIInChI=1S/C20H36O5/c1-7-14(8-2)12-16-15(18(21)24-19(16)22)11-10-13(4)17(25-23)20(5,6)9-3/h13-17,23H,7-12H2,1-6H3
InChIKeyRLZPMROIHMPPTH-UHFFFAOYSA-N
MW356.50 g/mol
LogP4.84
Rot. Bonds11

About 3-(2-ethylbutyl)-4-(4-hydroperoxy-3,5,5-trimethylheptyl)oxolane-2,5-dione

3-(2-ethylbutyl)-4-(4-hydroperoxy-3,5,5-trimethylheptyl)oxolane-2,5-dione (PubChem CID 21133619) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is 3-(2-ethylbutyl)-4-(4-hydroperoxy-3,5,5-trimethylheptyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(2-ethylbutyl)-4-(4-hydroperoxy-3,5,5-trimethylheptyl)oxolane-2,5-dione
PubChem CID21133619
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name3-(2-ethylbutyl)-4-(4-hydroperoxy-3,5,5-trimethylheptyl)oxolane-2,5-dione
SMILESCCC(CC)CC1C(=O)OC(=O)C1CCC(C)C(OO)C(C)(C)CC
InChIInChI=1S/C20H36O5/c1-7-14(8-2)12-16-15(18(21)24-19(16)22)11-10-13(4)17(25-23)20(5,6)9-3/h13-17,23H,7-12H2,1-6H3
InChIKeyRLZPMROIHMPPTH-UHFFFAOYSA-N
XLogP4.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-4,4-dimethyl-2-nonyl-5-oxooxolane-3-carboxylic acid
CID 44582399
(3s)-3-[(2s,3s,4r)-3,4-Dimethyltetrahydrofuran-2-Yl]butyl Laurate
CID 11957426
2-(4,4-Diethyl-5-oxooxolan-2-yl)ethyl octanoate
CID 76315755
Neodihydroprotolichesterinic acid
CID 138756216
3(Carboxydecyl)-heptyl-4-octyl-butyrolactone
CID 129727698
Octyl-(7-carbomethoxyheptyl)-butyrolactone
CID 129737350
Tetramethylheptadecan-4-olide
CID 129761989
s-Propyl s-propyl s-butyl dodecanoate
CID 129776578
ethyl 4-[(3S,4R)-4-(4-ethoxy-4-oxobutyl)-2,5-dioxooxolan-3-yl]butanoate
CID 135079459
Ethyl 5-oxo-4-propan-2-yl-2-undecyloxolane-3-carboxylate
CID 164685196
Methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate
CID 10883125
Methyl 11-(3,4-dimethyl-5-pentyloxolan-2-yl)undecanoate
CID 13963862

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylbutyl)-4-(4-hydroperoxy-3,5,5-trimethylheptyl)oxolane-2,5-dione?
The IUPAC name of 3-(2-ethylbutyl)-4-(4-hydroperoxy-3,5,5-trimethylheptyl)oxolane-2,5-dione (CID 21133619) is 3-(2-ethylbutyl)-4-(4-hydroperoxy-3,5,5-trimethylheptyl)oxolane-2,5-dione.
What is the SMILES notation for 3-(2-ethylbutyl)-4-(4-hydroperoxy-3,5,5-trimethylheptyl)oxolane-2,5-dione?
The canonical SMILES for 3-(2-ethylbutyl)-4-(4-hydroperoxy-3,5,5-trimethylheptyl)oxolane-2,5-dione is CCC(CC)CC1C(=O)OC(=O)C1CCC(C)C(OO)C(C)(C)CC.
What is the InChIKey of 3-(2-ethylbutyl)-4-(4-hydroperoxy-3,5,5-trimethylheptyl)oxolane-2,5-dione?
The InChIKey is RLZPMROIHMPPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O5/c1-7-14(8-2)12-16-15(18(21)24-19(16)22)11-10-13(4)17(25-23)20(5,6)9-3/h13-17,23H,7-12H2,1-6H3.
What are the key properties of 3-(2-ethylbutyl)-4-(4-hydroperoxy-3,5,5-trimethylheptyl)oxolane-2,5-dione?
3-(2-ethylbutyl)-4-(4-hydroperoxy-3,5,5-trimethylheptyl)oxolane-2,5-dione has a molecular weight of 356.50 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylbutyl)-4-(4-hydroperoxy-3,5,5-trimethylheptyl)oxolane-2,5-dione is sourced from PubChem (CID 21133619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).