(3S)-1-[(2R)-butan-2-yl]oxy-3-ethoxyhexane

C12H26O2 — CID 88882328

IUPAC(3S)-1-[(2R)-butan-2-yl]oxy-3-ethoxyhexane
SMILESCCC[C@@H](CCO[C@H](C)CC)OCC
InChIInChI=1S/C12H26O2/c1-5-8-12(13-7-3)9-10-14-11(4)6-2/h11-12H,5-10H2,1-4H3/t11-,12+/m1/s1
InChIKeyCPFCUZRTVWELEB-NEPJUHHUSA-N
MW202.34 g/mol
LogP3.40
Rot. Bonds9

About (3S)-1-[(2R)-butan-2-yl]oxy-3-ethoxyhexane

(3S)-1-[(2R)-butan-2-yl]oxy-3-ethoxyhexane (PubChem CID 88882328) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is (3S)-1-[(2R)-butan-2-yl]oxy-3-ethoxyhexane.

Molecular Properties

Compound Name(3S)-1-[(2R)-butan-2-yl]oxy-3-ethoxyhexane
PubChem CID88882328
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name(3S)-1-[(2R)-butan-2-yl]oxy-3-ethoxyhexane
SMILESCCC[C@@H](CCO[C@H](C)CC)OCC
InChIInChI=1S/C12H26O2/c1-5-8-12(13-7-3)9-10-14-11(4)6-2/h11-12H,5-10H2,1-4H3/t11-,12+/m1/s1
InChIKeyCPFCUZRTVWELEB-NEPJUHHUSA-N
XLogP3.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[(2R)-butan-2-yl]oxy-3-[(3R)-3-ethoxy-4-methylpentoxy]hexane
CID 87530737
(3S)-1-[(2R)-butan-2-yl]oxy-3-methoxyhexane
CID 89015746
3-ethoxy-1,5-dimethoxypentane
CID 20810650
5-ethoxynonane
CID 91187482
1-butoxy-6-ethoxynonane
CID 90996810
ethane;2-(2-methoxyethoxy)butane
CID 168922397
CID 174098549
CID 174098549
1-(2-butan-2-yloxyethoxy)-3-methylbutane
CID 165127882
3-ethoxy-1,5-difluoropentane
CID 54263170
2-butan-2-yloxyethanol;rutherfordium
CID 164705656
9-ethoxyoctadecane
CID 87148376
but-2-ene;ethanol;2-ethoxybutane
CID 173137452

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-butan-2-yl]oxy-3-ethoxyhexane?
The IUPAC name of (3S)-1-[(2R)-butan-2-yl]oxy-3-ethoxyhexane (CID 88882328) is (3S)-1-[(2R)-butan-2-yl]oxy-3-ethoxyhexane.
What is the SMILES notation for (3S)-1-[(2R)-butan-2-yl]oxy-3-ethoxyhexane?
The canonical SMILES for (3S)-1-[(2R)-butan-2-yl]oxy-3-ethoxyhexane is CCC[C@@H](CCO[C@H](C)CC)OCC.
What is the InChIKey of (3S)-1-[(2R)-butan-2-yl]oxy-3-ethoxyhexane?
The InChIKey is CPFCUZRTVWELEB-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H26O2/c1-5-8-12(13-7-3)9-10-14-11(4)6-2/h11-12H,5-10H2,1-4H3/t11-,12+/m1/s1.
What are the key properties of (3S)-1-[(2R)-butan-2-yl]oxy-3-ethoxyhexane?
(3S)-1-[(2R)-butan-2-yl]oxy-3-ethoxyhexane has a molecular weight of 202.34 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-butan-2-yl]oxy-3-ethoxyhexane is sourced from PubChem (CID 88882328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).