[(2R,3S)-3-(5-methylhexyl)oxiran-2-yl]methanol

C10H20O2 — CID 14102159

IUPAC[(2R,3S)-3-(5-methylhexyl)oxiran-2-yl]methanol
SMILESCC(C)CCCC[C@@H]1O[C@@H]1CO
InChIInChI=1S/C10H20O2/c1-8(2)5-3-4-6-9-10(7-11)12-9/h8-11H,3-7H2,1-2H3/t9-,10+/m0/s1
InChIKeyKTZQVLFLEBYEJY-VHSXEESVSA-N
MW172.27 g/mol
LogP1.96
Rot. Bonds6

About [(2R,3S)-3-(5-methylhexyl)oxiran-2-yl]methanol

[(2R,3S)-3-(5-methylhexyl)oxiran-2-yl]methanol (PubChem CID 14102159) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is [(2R,3S)-3-(5-methylhexyl)oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S)-3-(5-methylhexyl)oxiran-2-yl]methanol
PubChem CID14102159
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name[(2R,3S)-3-(5-methylhexyl)oxiran-2-yl]methanol
SMILESCC(C)CCCC[C@@H]1O[C@@H]1CO
InChIInChI=1S/C10H20O2/c1-8(2)5-3-4-6-9-10(7-11)12-9/h8-11H,3-7H2,1-2H3/t9-,10+/m0/s1
InChIKeyKTZQVLFLEBYEJY-VHSXEESVSA-N
XLogP1.96
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
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

[(2S,3R)-3-(5-methylhexyl)oxiran-2-yl]methanol
CID 14102158
[(2S,3S)-3-(4-methylpentyl)oxiran-2-yl]methanol
CID 10997318
[(2R,3S)-3-pentyloxiran-2-yl]methanol
CID 11344086
(2R,3S)-2-decyl-3-(4-methylpentyl)oxirane
CID 87998146
[(2S,3S)-3-heptyloxiran-2-yl]methanol
CID 11019334
[3-(5-methylhexyl)oxiran-2-yl]methyl propanoate
CID 14102163
(2S,3R)-3-(5-methylhexyl)oxirane-2-carboxylic acid
CID 175916097
2-[(2Z)-hexa-2,5-dienyl]-3-(8-methylnonyl)oxirane
CID 176863262
2-[(E)-dec-2-enyl]-3-(5-methylhexyl)oxirane
CID 91749865
1-[3-(hydroxymethyl)oxiran-2-yl]propan-2-ol
CID 18506451
2-[(2S,3S)-3-pentyloxiran-2-yl]ethanol
CID 102157766
3-(3-pentyloxiran-2-yl)propan-1-ol
CID 18506419

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(5-methylhexyl)oxiran-2-yl]methanol?
The IUPAC name of [(2R,3S)-3-(5-methylhexyl)oxiran-2-yl]methanol (CID 14102159) is [(2R,3S)-3-(5-methylhexyl)oxiran-2-yl]methanol.
What is the SMILES notation for [(2R,3S)-3-(5-methylhexyl)oxiran-2-yl]methanol?
The canonical SMILES for [(2R,3S)-3-(5-methylhexyl)oxiran-2-yl]methanol is CC(C)CCCC[C@@H]1O[C@@H]1CO.
What is the InChIKey of [(2R,3S)-3-(5-methylhexyl)oxiran-2-yl]methanol?
The InChIKey is KTZQVLFLEBYEJY-VHSXEESVSA-N. The full InChI is InChI=1S/C10H20O2/c1-8(2)5-3-4-6-9-10(7-11)12-9/h8-11H,3-7H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of [(2R,3S)-3-(5-methylhexyl)oxiran-2-yl]methanol?
[(2R,3S)-3-(5-methylhexyl)oxiran-2-yl]methanol has a molecular weight of 172.27 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(5-methylhexyl)oxiran-2-yl]methanol is sourced from PubChem (CID 14102159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).