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

C20H40O2 — CID 59079086

IUPAC[3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methanol
SMILESCC(C)CCC[C@H](C)CCC[C@H](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/t17-,18-,19?,20?/m0/s1
InChIKeyDSWPRMYGLZQURA-VCAKUFKGSA-N
MW312.54 g/mol
LogP5.58
Rot. Bonds13

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

[3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methanol (PubChem CID 59079086) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is [3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methanol.

Molecular Properties

Compound Name[3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methanol
PubChem CID59079086
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name[3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methanol
SMILESCC(C)CCC[C@H](C)CCC[C@H](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/t17-,18-,19?,20?/m0/s1
InChIKeyDSWPRMYGLZQURA-VCAKUFKGSA-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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Related Compounds

[(2S,3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methyl acetate
CID 162941072
(2R)-2-methyl-2-(4,8,12-trimethyltridecyl)oxirane
CID 11022381
(1R)-1-[(4R,5R)-2-(4,8-dimethylnonyl)-5-[(1R)-1-hydroxyethyl]-2-methyl-1,3-dioxolan-4-yl]ethanol
CID 14609990
[(2S,3S)-3-methyl-3-propyloxiran-2-yl]methanol
CID 130892033
2-(4,8-dimethylnonyl)-2,5,5-trimethyl-1,3-dioxane
CID 90238889
(2R,6R,10R)-2,6,10,14-tetramethylpentadecan-1-ol
CID 170847769
3,7-dimethyloctan-1-ol
CID 7792
2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol
CID 12018728
(2S,3S)-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol
CID 59260229
5-(4,8-dimethylnonyl)-5-methyloxolan-2-one
CID 567139
2,5,9,13-tetramethyltetradecane
CID 58292409
3,7-dimethyloctan-1-ol;ethanol
CID 175190567

Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methanol?
The IUPAC name of [3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methanol (CID 59079086) is [3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methanol.
What is the SMILES notation for [3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methanol?
The canonical SMILES for [3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methanol is CC(C)CCC[C@H](C)CCC[C@H](C)CCCC1(C)OC1CO.
What is the InChIKey of [3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methanol?
The InChIKey is DSWPRMYGLZQURA-VCAKUFKGSA-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/t17-,18-,19?,20?/m0/s1.
What are the key properties of [3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methanol?
[3-methyl-3-[(4S,8S)-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-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methanol is sourced from PubChem (CID 59079086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).