(2S,5R)-2-ethyl-5-methyloxolan-3-ol;hydrate

C7H16O3 — CID 91272276

IUPAC(2S,5R)-2-ethyl-5-methyloxolan-3-ol;hydrate
SMILESCC[C@@H]1O[C@H](C)CC1O.O
InChIInChI=1S/C7H14O2.H2O/c1-3-7-6(8)4-5(2)9-7;/h5-8H,3-4H2,1-2H3;1H2/t5-,6?,7+;/m1./s1
InChIKeyBKQACHPMZHSHEX-NAZYBQMSSA-N
MW148.20 g/mol
LogP0.11
Rot. Bonds1

About (2S,5R)-2-ethyl-5-methyloxolan-3-ol;hydrate

(2S,5R)-2-ethyl-5-methyloxolan-3-ol;hydrate (PubChem CID 91272276) has the molecular formula C7H16O3 and a molecular weight of 148.20 g/mol. Its IUPAC name is (2S,5R)-2-ethyl-5-methyloxolan-3-ol;hydrate.

Molecular Properties

Compound Name(2S,5R)-2-ethyl-5-methyloxolan-3-ol;hydrate
PubChem CID91272276
Molecular FormulaC7H16O3
Molecular Weight148.20 g/mol
Exact Mass148.11
IUPAC Name(2S,5R)-2-ethyl-5-methyloxolan-3-ol;hydrate
SMILESCC[C@@H]1O[C@H](C)CC1O.O
InChIInChI=1S/C7H14O2.H2O/c1-3-7-6(8)4-5(2)9-7;/h5-8H,3-4H2,1-2H3;1H2/t5-,6?,7+;/m1./s1
InChIKeyBKQACHPMZHSHEX-NAZYBQMSSA-N
XLogP0.11
TPSA60.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-ethyl-5-methyloxolan-3-ol;hydrate?
The IUPAC name of (2S,5R)-2-ethyl-5-methyloxolan-3-ol;hydrate (CID 91272276) is (2S,5R)-2-ethyl-5-methyloxolan-3-ol;hydrate.
What is the SMILES notation for (2S,5R)-2-ethyl-5-methyloxolan-3-ol;hydrate?
The canonical SMILES for (2S,5R)-2-ethyl-5-methyloxolan-3-ol;hydrate is CC[C@@H]1O[C@H](C)CC1O.O.
What is the InChIKey of (2S,5R)-2-ethyl-5-methyloxolan-3-ol;hydrate?
The InChIKey is BKQACHPMZHSHEX-NAZYBQMSSA-N. The full InChI is InChI=1S/C7H14O2.H2O/c1-3-7-6(8)4-5(2)9-7;/h5-8H,3-4H2,1-2H3;1H2/t5-,6?,7+;/m1./s1.
What are the key properties of (2S,5R)-2-ethyl-5-methyloxolan-3-ol;hydrate?
(2S,5R)-2-ethyl-5-methyloxolan-3-ol;hydrate has a molecular weight of 148.20 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-ethyl-5-methyloxolan-3-ol;hydrate is sourced from PubChem (CID 91272276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).