3-[5-ethyl-10-(2-methyloxan-4-yl)decan-2-yl]-7-oxabicyclo[4.1.0]heptane

C24H44O2 — CID 143374581

IUPAC3-[5-ethyl-10-(2-methyloxan-4-yl)decan-2-yl]-7-oxabicyclo[4.1.0]heptane
SMILESCCC(CCCCCC1CCOC(C)C1)CCC(C)C1CCC2OC2C1
InChIInChI=1S/C24H44O2/c1-4-20(8-6-5-7-9-21-14-15-25-19(3)16-21)11-10-18(2)22-12-13-23-24(17-22)26-23/h18-24H,4-17H2,1-3H3
InChIKeyYBXNODXLYPJUBS-UHFFFAOYSA-N
MW364.61 g/mol
LogP6.76
Rot. Bonds11

About 3-[5-ethyl-10-(2-methyloxan-4-yl)decan-2-yl]-7-oxabicyclo[4.1.0]heptane

3-[5-ethyl-10-(2-methyloxan-4-yl)decan-2-yl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 143374581) has the molecular formula C24H44O2 and a molecular weight of 364.61 g/mol. Its IUPAC name is 3-[5-ethyl-10-(2-methyloxan-4-yl)decan-2-yl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[5-ethyl-10-(2-methyloxan-4-yl)decan-2-yl]-7-oxabicyclo[4.1.0]heptane
PubChem CID143374581
Molecular FormulaC24H44O2
Molecular Weight364.61 g/mol
Exact Mass364.33
IUPAC Name3-[5-ethyl-10-(2-methyloxan-4-yl)decan-2-yl]-7-oxabicyclo[4.1.0]heptane
SMILESCCC(CCCCCC1CCOC(C)C1)CCC(C)C1CCC2OC2C1
InChIInChI=1S/C24H44O2/c1-4-20(8-6-5-7-9-21-14-15-25-19(3)16-21)11-10-18(2)22-12-13-23-24(17-22)26-23/h18-24H,4-17H2,1-3H3
InChIKeyYBXNODXLYPJUBS-UHFFFAOYSA-N
XLogP6.76
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.61
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-(2-methyloxan-4-yl)ethoxy]ethyl]-7-oxabicyclo[4.1.0]heptane
CID 129170875
3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(6-oxabicyclo[3.1.1]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane
CID 123348890
2-(9-ethylpentadecyl)oxetane
CID 173032138
3-[(2-methyloxan-4-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 145238126
3-(3-methylpentyl)-7-oxabicyclo[4.1.0]heptane
CID 129014317
5-O-[(2-methyloxan-4-yl)methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 2-methylpentanedioate
CID 156511246
[dimethyl-[2-(2-methyloxan-4-yl)ethyl]-λ4-sulfanyl]oxy-dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane
CID 163544853
dimethyl-[2-(2-methyloxan-4-yl)ethyl]-propan-2-yl-λ4-sulfane
CID 138626301
dimethoxy-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentan-2-yl]silane
CID 173466306
2-(5-ethylicosyl)-3-methyloxirane
CID 123198563
ethane;(2-methyloxan-4-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 142894147
3-butan-2-yl-7-oxabicyclo[4.1.0]heptane;2-(butoxymethyl)oxirane;2-butoxyoxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
CID 160734586

Frequently Asked Questions

What is the IUPAC name of 3-[5-ethyl-10-(2-methyloxan-4-yl)decan-2-yl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[5-ethyl-10-(2-methyloxan-4-yl)decan-2-yl]-7-oxabicyclo[4.1.0]heptane (CID 143374581) is 3-[5-ethyl-10-(2-methyloxan-4-yl)decan-2-yl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[5-ethyl-10-(2-methyloxan-4-yl)decan-2-yl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[5-ethyl-10-(2-methyloxan-4-yl)decan-2-yl]-7-oxabicyclo[4.1.0]heptane is CCC(CCCCCC1CCOC(C)C1)CCC(C)C1CCC2OC2C1.
What is the InChIKey of 3-[5-ethyl-10-(2-methyloxan-4-yl)decan-2-yl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is YBXNODXLYPJUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O2/c1-4-20(8-6-5-7-9-21-14-15-25-19(3)16-21)11-10-18(2)22-12-13-23-24(17-22)26-23/h18-24H,4-17H2,1-3H3.
What are the key properties of 3-[5-ethyl-10-(2-methyloxan-4-yl)decan-2-yl]-7-oxabicyclo[4.1.0]heptane?
3-[5-ethyl-10-(2-methyloxan-4-yl)decan-2-yl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 364.61 g/mol, XLogP of 6.76, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethyl-10-(2-methyloxan-4-yl)decan-2-yl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 143374581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).