[3-methyl-3-(4,8,12-trimethyltridecyl)oxiran-2-yl]methanol

C20H40O2 — CID 10990611

IUPAC[3-methyl-3-(4,8,12-trimethyltridecyl)oxiran-2-yl]methanol
SMILESCC(C)CCCC(C)CCCC(C)CCCC1(C)OC1CO
InChIInChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5)19(15-21)22-20/h16-19,21H,6-15H2,1-5H3
InChIKeyDSWPRMYGLZQURA-UHFFFAOYSA-N
MW312.54 g/mol
LogP5.58
Rot. Bonds13

About [3-methyl-3-(4,8,12-trimethyltridecyl)oxiran-2-yl]methanol

[3-methyl-3-(4,8,12-trimethyltridecyl)oxiran-2-yl]methanol (PubChem CID 10990611) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is [3-methyl-3-(4,8,12-trimethyltridecyl)oxiran-2-yl]methanol.

Molecular Properties

Compound Name[3-methyl-3-(4,8,12-trimethyltridecyl)oxiran-2-yl]methanol
PubChem CID10990611
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name[3-methyl-3-(4,8,12-trimethyltridecyl)oxiran-2-yl]methanol
SMILESCC(C)CCCC(C)CCCC(C)CCCC1(C)OC1CO
InChIInChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5)19(15-21)22-20/h16-19,21H,6-15H2,1-5H3
InChIKeyDSWPRMYGLZQURA-UHFFFAOYSA-N
XLogP5.58
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-(4,8,12-trimethyltridecyl)oxiran-2-yl]methanol?
The IUPAC name of [3-methyl-3-(4,8,12-trimethyltridecyl)oxiran-2-yl]methanol (CID 10990611) is [3-methyl-3-(4,8,12-trimethyltridecyl)oxiran-2-yl]methanol.
What is the SMILES notation for [3-methyl-3-(4,8,12-trimethyltridecyl)oxiran-2-yl]methanol?
The canonical SMILES for [3-methyl-3-(4,8,12-trimethyltridecyl)oxiran-2-yl]methanol is CC(C)CCCC(C)CCCC(C)CCCC1(C)OC1CO.
What is the InChIKey of [3-methyl-3-(4,8,12-trimethyltridecyl)oxiran-2-yl]methanol?
The InChIKey is DSWPRMYGLZQURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5)19(15-21)22-20/h16-19,21H,6-15H2,1-5H3.
What are the key properties of [3-methyl-3-(4,8,12-trimethyltridecyl)oxiran-2-yl]methanol?
[3-methyl-3-(4,8,12-trimethyltridecyl)oxiran-2-yl]methanol has a molecular weight of 312.54 g/mol, XLogP of 5.58, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-(4,8,12-trimethyltridecyl)oxiran-2-yl]methanol is sourced from PubChem (CID 10990611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).