3-[3,7-dimethyl-2-(3-methylpentyl)octyl]-2-methyl-2-(4-methylpentyl)oxirane

C25H50O — CID 42608272

IUPAC3-[3,7-dimethyl-2-(3-methylpentyl)octyl]-2-methyl-2-(4-methylpentyl)oxirane
SMILESCCC(C)CCC(CC1OC1(C)CCCC(C)C)C(C)CCCC(C)C
InChIInChI=1S/C25H50O/c1-9-21(6)15-16-23(22(7)14-10-12-19(2)3)18-24-25(8,26-24)17-11-13-20(4)5/h19-24H,9-18H2,1-8H3
InChIKeyCKTDKWGLYNYMOS-UHFFFAOYSA-N
MW366.67 g/mol
LogP8.27
Rot. Bonds15

About 3-[3,7-dimethyl-2-(3-methylpentyl)octyl]-2-methyl-2-(4-methylpentyl)oxirane

3-[3,7-dimethyl-2-(3-methylpentyl)octyl]-2-methyl-2-(4-methylpentyl)oxirane (PubChem CID 42608272) has the molecular formula C25H50O and a molecular weight of 366.67 g/mol. Its IUPAC name is 3-[3,7-dimethyl-2-(3-methylpentyl)octyl]-2-methyl-2-(4-methylpentyl)oxirane.

Molecular Properties

Compound Name3-[3,7-dimethyl-2-(3-methylpentyl)octyl]-2-methyl-2-(4-methylpentyl)oxirane
PubChem CID42608272
Molecular FormulaC25H50O
Molecular Weight366.67 g/mol
Exact Mass366.39
IUPAC Name3-[3,7-dimethyl-2-(3-methylpentyl)octyl]-2-methyl-2-(4-methylpentyl)oxirane
SMILESCCC(C)CCC(CC1OC1(C)CCCC(C)C)C(C)CCCC(C)C
InChIInChI=1S/C25H50O/c1-9-21(6)15-16-23(22(7)14-10-12-19(2)3)18-24-25(8,26-24)17-11-13-20(4)5/h19-24H,9-18H2,1-8H3
InChIKeyCKTDKWGLYNYMOS-UHFFFAOYSA-N
XLogP8.27
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.67
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Disparlure
CID 62850
5-isopropyl-2,6-diethyl-2-methyltetrahydro-2H-pyran
CID 45274957
Octane, 2-(or 6)-ethoxy-2,6-dimethyl-
CID 86129
Oxirane, 2-(5-methoxy-1,5-dimethylhexyl)-
CID 170303
(2S,3R)-2-Decyl-3-(5-methylhexyl)oxirane
CID 171384
2-Decyl-3-(5-methylhexyl)oxirane
CID 205983
2-Methyl-Z-7,8-epoxyhexadecane
CID 549785
cis-6,7-Epoxy-2-methylheptadecane
CID 56936245
cis-(7R,8S)-Epoxy-2-methyleicosane
CID 56936257
cis-(7S,8R)-Epoxy-2-methyleicosane
CID 56936258
trans-7,8-Epoxy-2-methyloctadecanea
CID 13020144
(2R,3R)-2-dodecyl-3-(5-methylhexyl)oxirane
CID 162860262

Frequently Asked Questions

What is the IUPAC name of 3-[3,7-dimethyl-2-(3-methylpentyl)octyl]-2-methyl-2-(4-methylpentyl)oxirane?
The IUPAC name of 3-[3,7-dimethyl-2-(3-methylpentyl)octyl]-2-methyl-2-(4-methylpentyl)oxirane (CID 42608272) is 3-[3,7-dimethyl-2-(3-methylpentyl)octyl]-2-methyl-2-(4-methylpentyl)oxirane.
What is the SMILES notation for 3-[3,7-dimethyl-2-(3-methylpentyl)octyl]-2-methyl-2-(4-methylpentyl)oxirane?
The canonical SMILES for 3-[3,7-dimethyl-2-(3-methylpentyl)octyl]-2-methyl-2-(4-methylpentyl)oxirane is CCC(C)CCC(CC1OC1(C)CCCC(C)C)C(C)CCCC(C)C.
What is the InChIKey of 3-[3,7-dimethyl-2-(3-methylpentyl)octyl]-2-methyl-2-(4-methylpentyl)oxirane?
The InChIKey is CKTDKWGLYNYMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O/c1-9-21(6)15-16-23(22(7)14-10-12-19(2)3)18-24-25(8,26-24)17-11-13-20(4)5/h19-24H,9-18H2,1-8H3.
What are the key properties of 3-[3,7-dimethyl-2-(3-methylpentyl)octyl]-2-methyl-2-(4-methylpentyl)oxirane?
3-[3,7-dimethyl-2-(3-methylpentyl)octyl]-2-methyl-2-(4-methylpentyl)oxirane has a molecular weight of 366.67 g/mol, XLogP of 8.27, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,7-dimethyl-2-(3-methylpentyl)octyl]-2-methyl-2-(4-methylpentyl)oxirane is sourced from PubChem (CID 42608272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).