ethane;(1S)-3-ethoxy-3,4,4-trimethylcyclohexan-1-ol

C13H28O2 — CID 178022344

IUPACethane;(1S)-3-ethoxy-3,4,4-trimethylcyclohexan-1-ol
SMILESCC.CCOC1(C)C[C@@H](O)CCC1(C)C
InChIInChI=1S/C11H22O2.C2H6/c1-5-13-11(4)8-9(12)6-7-10(11,2)3;1-2/h9,12H,5-8H2,1-4H3;1-2H3/t9-,11?;/m0./s1
InChIKeyMZRKCTWMPDJEEI-QMOSYVFLSA-N
MW216.36 g/mol
LogP3.38
Rot. Bonds2

About ethane;(1S)-3-ethoxy-3,4,4-trimethylcyclohexan-1-ol

ethane;(1S)-3-ethoxy-3,4,4-trimethylcyclohexan-1-ol (PubChem CID 178022344) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is ethane;(1S)-3-ethoxy-3,4,4-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Nameethane;(1S)-3-ethoxy-3,4,4-trimethylcyclohexan-1-ol
PubChem CID178022344
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Nameethane;(1S)-3-ethoxy-3,4,4-trimethylcyclohexan-1-ol
SMILESCC.CCOC1(C)C[C@@H](O)CCC1(C)C
InChIInChI=1S/C11H22O2.C2H6/c1-5-13-11(4)8-9(12)6-7-10(11,2)3;1-2/h9,12H,5-8H2,1-4H3;1-2H3/t9-,11?;/m0./s1
InChIKeyMZRKCTWMPDJEEI-QMOSYVFLSA-N
XLogP3.38
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;(1S)-3-ethoxy-3,4,4-trimethylcyclohexan-1-ol?
The IUPAC name of ethane;(1S)-3-ethoxy-3,4,4-trimethylcyclohexan-1-ol (CID 178022344) is ethane;(1S)-3-ethoxy-3,4,4-trimethylcyclohexan-1-ol.
What is the SMILES notation for ethane;(1S)-3-ethoxy-3,4,4-trimethylcyclohexan-1-ol?
The canonical SMILES for ethane;(1S)-3-ethoxy-3,4,4-trimethylcyclohexan-1-ol is CC.CCOC1(C)C[C@@H](O)CCC1(C)C.
What is the InChIKey of ethane;(1S)-3-ethoxy-3,4,4-trimethylcyclohexan-1-ol?
The InChIKey is MZRKCTWMPDJEEI-QMOSYVFLSA-N. The full InChI is InChI=1S/C11H22O2.C2H6/c1-5-13-11(4)8-9(12)6-7-10(11,2)3;1-2/h9,12H,5-8H2,1-4H3;1-2H3/t9-,11?;/m0./s1.
What are the key properties of ethane;(1S)-3-ethoxy-3,4,4-trimethylcyclohexan-1-ol?
ethane;(1S)-3-ethoxy-3,4,4-trimethylcyclohexan-1-ol has a molecular weight of 216.36 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1S)-3-ethoxy-3,4,4-trimethylcyclohexan-1-ol is sourced from PubChem (CID 178022344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).