3-(2-ethylbutyl)-4-[4-hydroperoxy-3-methyl-4-(1-methylcyclohexyl)butyl]oxolane-2,5-dione

C22H38O5 — CID 21133621

IUPAC3-(2-ethylbutyl)-4-[4-hydroperoxy-3-methyl-4-(1-methylcyclohexyl)butyl]oxolane-2,5-dione
SMILESCCC(CC)CC1C(=O)OC(=O)C1CCC(C)C(OO)C1(C)CCCCC1
InChIInChI=1S/C22H38O5/c1-5-16(6-2)14-18-17(20(23)26-21(18)24)11-10-15(3)19(27-25)22(4)12-8-7-9-13-22/h15-19,25H,5-14H2,1-4H3
InChIKeyNQMQXEZEIFGPSV-UHFFFAOYSA-N
MW382.54 g/mol
LogP5.37
Rot. Bonds10

About 3-(2-ethylbutyl)-4-[4-hydroperoxy-3-methyl-4-(1-methylcyclohexyl)butyl]oxolane-2,5-dione

3-(2-ethylbutyl)-4-[4-hydroperoxy-3-methyl-4-(1-methylcyclohexyl)butyl]oxolane-2,5-dione (PubChem CID 21133621) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 3-(2-ethylbutyl)-4-[4-hydroperoxy-3-methyl-4-(1-methylcyclohexyl)butyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-(2-ethylbutyl)-4-[4-hydroperoxy-3-methyl-4-(1-methylcyclohexyl)butyl]oxolane-2,5-dione
PubChem CID21133621
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name3-(2-ethylbutyl)-4-[4-hydroperoxy-3-methyl-4-(1-methylcyclohexyl)butyl]oxolane-2,5-dione
SMILESCCC(CC)CC1C(=O)OC(=O)C1CCC(C)C(OO)C1(C)CCCCC1
InChIInChI=1S/C22H38O5/c1-5-16(6-2)14-18-17(20(23)26-21(18)24)11-10-15(3)19(27-25)22(4)12-8-7-9-13-22/h15-19,25H,5-14H2,1-4H3
InChIKeyNQMQXEZEIFGPSV-UHFFFAOYSA-N
XLogP5.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.37
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'}

Analyze 3-(2-ethylbutyl)-4-[4-hydroperoxy-3-methyl-4-(1-methylcyclohexyl)butyl]oxolane-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

3-Methyl-2-oxaspiro[4.5]decan-1-one
CID 12544863
2-(4,4-Diethyl-5-oxooxolan-2-yl)ethyl octanoate
CID 76315755
(4R,5S)-5-cyclohexyl-4-methyloxolan-2-one
CID 13704899
Ethyl 3-(8-tert-butyl-3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)propanoate
CID 24175370
3(Carboxydecyl)-heptyl-4-octyl-butyrolactone
CID 129727698
Tetramethylheptadecan-4-olide
CID 129761989
(4R)-4-(1-methylcyclohexyl)oxolan-2-one
CID 134850826
ethyl 4-[(3S,4R)-4-(4-ethoxy-4-oxobutyl)-2,5-dioxooxolan-3-yl]butanoate
CID 135079459
4-(1-Methylcyclohexyl)oxolan-2-one
CID 178250437
Methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate
CID 10883125
(4S,5R)-5-cyclohexyl-4-methyloxolan-2-one
CID 11183002
Methyl 9-(4-butyl-5-oxooxolan-2-yl)nonanoate
CID 15827898

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylbutyl)-4-[4-hydroperoxy-3-methyl-4-(1-methylcyclohexyl)butyl]oxolane-2,5-dione?
The IUPAC name of 3-(2-ethylbutyl)-4-[4-hydroperoxy-3-methyl-4-(1-methylcyclohexyl)butyl]oxolane-2,5-dione (CID 21133621) is 3-(2-ethylbutyl)-4-[4-hydroperoxy-3-methyl-4-(1-methylcyclohexyl)butyl]oxolane-2,5-dione.
What is the SMILES notation for 3-(2-ethylbutyl)-4-[4-hydroperoxy-3-methyl-4-(1-methylcyclohexyl)butyl]oxolane-2,5-dione?
The canonical SMILES for 3-(2-ethylbutyl)-4-[4-hydroperoxy-3-methyl-4-(1-methylcyclohexyl)butyl]oxolane-2,5-dione is CCC(CC)CC1C(=O)OC(=O)C1CCC(C)C(OO)C1(C)CCCCC1.
What is the InChIKey of 3-(2-ethylbutyl)-4-[4-hydroperoxy-3-methyl-4-(1-methylcyclohexyl)butyl]oxolane-2,5-dione?
The InChIKey is NQMQXEZEIFGPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O5/c1-5-16(6-2)14-18-17(20(23)26-21(18)24)11-10-15(3)19(27-25)22(4)12-8-7-9-13-22/h15-19,25H,5-14H2,1-4H3.
What are the key properties of 3-(2-ethylbutyl)-4-[4-hydroperoxy-3-methyl-4-(1-methylcyclohexyl)butyl]oxolane-2,5-dione?
3-(2-ethylbutyl)-4-[4-hydroperoxy-3-methyl-4-(1-methylcyclohexyl)butyl]oxolane-2,5-dione has a molecular weight of 382.54 g/mol, XLogP of 5.37, 10 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-methyl-4-(1-methylcyclohexyl)butyl]oxolane-2,5-dione is sourced from PubChem (CID 21133621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).