[(2S,3S)-3-[(3S)-3,5-dimethylhexyl]-2-methyloxiran-2-yl]methanol

C12H24O2 — CID 11790226

IUPAC[(2S,3S)-3-[(3S)-3,5-dimethylhexyl]-2-methyloxiran-2-yl]methanol
SMILESCC(C)C[C@@H](C)CC[C@@H]1O[C@@]1(C)CO
InChIInChI=1S/C12H24O2/c1-9(2)7-10(3)5-6-11-12(4,8-13)14-11/h9-11,13H,5-8H2,1-4H3/t10-,11-,12-/m0/s1
InChIKeyAAIWLMMNXDWORR-SRVKXCTJSA-N
MW200.32 g/mol
LogP2.60
Rot. Bonds6

About [(2S,3S)-3-[(3S)-3,5-dimethylhexyl]-2-methyloxiran-2-yl]methanol

[(2S,3S)-3-[(3S)-3,5-dimethylhexyl]-2-methyloxiran-2-yl]methanol (PubChem CID 11790226) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is [(2S,3S)-3-[(3S)-3,5-dimethylhexyl]-2-methyloxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-[(3S)-3,5-dimethylhexyl]-2-methyloxiran-2-yl]methanol
PubChem CID11790226
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name[(2S,3S)-3-[(3S)-3,5-dimethylhexyl]-2-methyloxiran-2-yl]methanol
SMILESCC(C)C[C@@H](C)CC[C@@H]1O[C@@]1(C)CO
InChIInChI=1S/C12H24O2/c1-9(2)7-10(3)5-6-11-12(4,8-13)14-11/h9-11,13H,5-8H2,1-4H3/t10-,11-,12-/m0/s1
InChIKeyAAIWLMMNXDWORR-SRVKXCTJSA-N
XLogP2.60
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 52.60
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,3R)-2-methyl-3-propyloxiran-2-yl]methanol
CID 14959485
(3R)-5-(3,3-dimethyloxiran-2-yl)-3-methylpentan-1-ol
CID 101088823
(3-hexyl-2-methyloxiran-2-yl)methanol
CID 86024137
(3R)-2,2-dimethyl-3-(3-methylbutyl)oxirane
CID 59051060
[3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methanol
CID 59079086
2-[5-(hydroxymethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethanol
CID 130148007
2-[2-(3,3-dimethyloxiran-2-yl)ethyl]butane-1,4-diol
CID 135084125
[(2R,3S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-2-methyloxiran-2-yl]methanol
CID 11825080
[2-(6,8-dimethylnonyl)-1,3-dioxolan-4-yl]methanol
CID 123961032
7-fluoro-2,4-dimethyloctane
CID 134387791
2,2-dimethyl-3-[(3R)-3-methylnonyl]oxirane
CID 11052980
[(3R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-methylpentyl] acetate
CID 14470430

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(3S)-3,5-dimethylhexyl]-2-methyloxiran-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-[(3S)-3,5-dimethylhexyl]-2-methyloxiran-2-yl]methanol (CID 11790226) is [(2S,3S)-3-[(3S)-3,5-dimethylhexyl]-2-methyloxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-[(3S)-3,5-dimethylhexyl]-2-methyloxiran-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-[(3S)-3,5-dimethylhexyl]-2-methyloxiran-2-yl]methanol is CC(C)C[C@@H](C)CC[C@@H]1O[C@@]1(C)CO.
What is the InChIKey of [(2S,3S)-3-[(3S)-3,5-dimethylhexyl]-2-methyloxiran-2-yl]methanol?
The InChIKey is AAIWLMMNXDWORR-SRVKXCTJSA-N. The full InChI is InChI=1S/C12H24O2/c1-9(2)7-10(3)5-6-11-12(4,8-13)14-11/h9-11,13H,5-8H2,1-4H3/t10-,11-,12-/m0/s1.
What are the key properties of [(2S,3S)-3-[(3S)-3,5-dimethylhexyl]-2-methyloxiran-2-yl]methanol?
[(2S,3S)-3-[(3S)-3,5-dimethylhexyl]-2-methyloxiran-2-yl]methanol has a molecular weight of 200.32 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[(3S)-3,5-dimethylhexyl]-2-methyloxiran-2-yl]methanol is sourced from PubChem (CID 11790226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).