ethane;(2S,3R,4S)-3-methoxy-2,4-dimethyl-4-propan-2-yloxane

C13H28O2 — CID 143101195

IUPACethane;(2S,3R,4S)-3-methoxy-2,4-dimethyl-4-propan-2-yloxane
SMILESCC.CO[C@H]1[C@H](C)OCC[C@@]1(C)C(C)C
InChIInChI=1S/C11H22O2.C2H6/c1-8(2)11(4)6-7-13-9(3)10(11)12-5;1-2/h8-10H,6-7H2,1-5H3;1-2H3/t9-,10-,11-;/m0./s1
InChIKeyBFILWMVTOHFIHB-AELSBENASA-N
MW216.36 g/mol
LogP3.50
Rot. Bonds2

About ethane;(2S,3R,4S)-3-methoxy-2,4-dimethyl-4-propan-2-yloxane

ethane;(2S,3R,4S)-3-methoxy-2,4-dimethyl-4-propan-2-yloxane (PubChem CID 143101195) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is ethane;(2S,3R,4S)-3-methoxy-2,4-dimethyl-4-propan-2-yloxane.

Molecular Properties

Compound Nameethane;(2S,3R,4S)-3-methoxy-2,4-dimethyl-4-propan-2-yloxane
PubChem CID143101195
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Nameethane;(2S,3R,4S)-3-methoxy-2,4-dimethyl-4-propan-2-yloxane
SMILESCC.CO[C@H]1[C@H](C)OCC[C@@]1(C)C(C)C
InChIInChI=1S/C11H22O2.C2H6/c1-8(2)11(4)6-7-13-9(3)10(11)12-5;1-2/h8-10H,6-7H2,1-5H3;1-2H3/t9-,10-,11-;/m0./s1
InChIKeyBFILWMVTOHFIHB-AELSBENASA-N
XLogP3.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;(2S,3R,4S)-3-methoxy-2,4-dimethyl-4-propan-2-yloxane?
The IUPAC name of ethane;(2S,3R,4S)-3-methoxy-2,4-dimethyl-4-propan-2-yloxane (CID 143101195) is ethane;(2S,3R,4S)-3-methoxy-2,4-dimethyl-4-propan-2-yloxane.
What is the SMILES notation for ethane;(2S,3R,4S)-3-methoxy-2,4-dimethyl-4-propan-2-yloxane?
The canonical SMILES for ethane;(2S,3R,4S)-3-methoxy-2,4-dimethyl-4-propan-2-yloxane is CC.CO[C@H]1[C@H](C)OCC[C@@]1(C)C(C)C.
What is the InChIKey of ethane;(2S,3R,4S)-3-methoxy-2,4-dimethyl-4-propan-2-yloxane?
The InChIKey is BFILWMVTOHFIHB-AELSBENASA-N. The full InChI is InChI=1S/C11H22O2.C2H6/c1-8(2)11(4)6-7-13-9(3)10(11)12-5;1-2/h8-10H,6-7H2,1-5H3;1-2H3/t9-,10-,11-;/m0./s1.
What are the key properties of ethane;(2S,3R,4S)-3-methoxy-2,4-dimethyl-4-propan-2-yloxane?
ethane;(2S,3R,4S)-3-methoxy-2,4-dimethyl-4-propan-2-yloxane has a molecular weight of 216.36 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S,3R,4S)-3-methoxy-2,4-dimethyl-4-propan-2-yloxane is sourced from PubChem (CID 143101195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).