[(2S,3S)-3-(4-methylpentyl)oxiran-2-yl]methanol

C9H18O2 — CID 10997318

IUPAC[(2S,3S)-3-(4-methylpentyl)oxiran-2-yl]methanol
SMILESCC(C)CCC[C@@H]1O[C@H]1CO
InChIInChI=1S/C9H18O2/c1-7(2)4-3-5-8-9(6-10)11-8/h7-10H,3-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyAXHKYUHDICERSD-IUCAKERBSA-N
MW158.24 g/mol
LogP1.57
Rot. Bonds5

About [(2S,3S)-3-(4-methylpentyl)oxiran-2-yl]methanol

[(2S,3S)-3-(4-methylpentyl)oxiran-2-yl]methanol (PubChem CID 10997318) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is [(2S,3S)-3-(4-methylpentyl)oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-(4-methylpentyl)oxiran-2-yl]methanol
PubChem CID10997318
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name[(2S,3S)-3-(4-methylpentyl)oxiran-2-yl]methanol
SMILESCC(C)CCC[C@@H]1O[C@H]1CO
InChIInChI=1S/C9H18O2/c1-7(2)4-3-5-8-9(6-10)11-8/h7-10H,3-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyAXHKYUHDICERSD-IUCAKERBSA-N
XLogP1.57
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.57
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

[(2R,3S)-3-(5-methylhexyl)oxiran-2-yl]methanol
CID 14102159
[(2S,3R)-3-(5-methylhexyl)oxiran-2-yl]methanol
CID 14102158
(2R,3S)-2-decyl-3-(4-methylpentyl)oxirane
CID 87998146
[(2R,3S)-3-pentyloxiran-2-yl]methanol
CID 11344086
[(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
1-[3-(hydroxymethyl)oxiran-2-yl]propan-2-ol
CID 18506451
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2-[(2Z)-hexa-2,5-dienyl]-3-(8-methylnonyl)oxirane
CID 176863262
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pentanoate
CID 11036865

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(4-methylpentyl)oxiran-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-(4-methylpentyl)oxiran-2-yl]methanol (CID 10997318) is [(2S,3S)-3-(4-methylpentyl)oxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-(4-methylpentyl)oxiran-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-(4-methylpentyl)oxiran-2-yl]methanol is CC(C)CCC[C@@H]1O[C@H]1CO.
What is the InChIKey of [(2S,3S)-3-(4-methylpentyl)oxiran-2-yl]methanol?
The InChIKey is AXHKYUHDICERSD-IUCAKERBSA-N. The full InChI is InChI=1S/C9H18O2/c1-7(2)4-3-5-8-9(6-10)11-8/h7-10H,3-6H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of [(2S,3S)-3-(4-methylpentyl)oxiran-2-yl]methanol?
[(2S,3S)-3-(4-methylpentyl)oxiran-2-yl]methanol has a molecular weight of 158.24 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(4-methylpentyl)oxiran-2-yl]methanol is sourced from PubChem (CID 10997318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).