2-[(1S,2S)-2-(3-methylbutyl)cyclohexyl]oxyethanol

C13H26O2 — CID 58242222

IUPAC2-[(1S,2S)-2-(3-methylbutyl)cyclohexyl]oxyethanol
SMILESCC(C)CC[C@@H]1CCCC[C@@H]1OCCO
InChIInChI=1S/C13H26O2/c1-11(2)7-8-12-5-3-4-6-13(12)15-10-9-14/h11-14H,3-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyKFGCEQQRLFFREK-STQMWFEESA-N
MW214.35 g/mol
LogP2.99
Rot. Bonds6

About 2-[(1S,2S)-2-(3-methylbutyl)cyclohexyl]oxyethanol

2-[(1S,2S)-2-(3-methylbutyl)cyclohexyl]oxyethanol (PubChem CID 58242222) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 2-[(1S,2S)-2-(3-methylbutyl)cyclohexyl]oxyethanol.

Molecular Properties

Compound Name2-[(1S,2S)-2-(3-methylbutyl)cyclohexyl]oxyethanol
PubChem CID58242222
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name2-[(1S,2S)-2-(3-methylbutyl)cyclohexyl]oxyethanol
SMILESCC(C)CC[C@@H]1CCCC[C@@H]1OCCO
InChIInChI=1S/C13H26O2/c1-11(2)7-8-12-5-3-4-6-13(12)15-10-9-14/h11-14H,3-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyKFGCEQQRLFFREK-STQMWFEESA-N
XLogP2.99
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-(3-methylbutyl)cyclohexyl]oxyethanol?
The IUPAC name of 2-[(1S,2S)-2-(3-methylbutyl)cyclohexyl]oxyethanol (CID 58242222) is 2-[(1S,2S)-2-(3-methylbutyl)cyclohexyl]oxyethanol.
What is the SMILES notation for 2-[(1S,2S)-2-(3-methylbutyl)cyclohexyl]oxyethanol?
The canonical SMILES for 2-[(1S,2S)-2-(3-methylbutyl)cyclohexyl]oxyethanol is CC(C)CC[C@@H]1CCCC[C@@H]1OCCO.
What is the InChIKey of 2-[(1S,2S)-2-(3-methylbutyl)cyclohexyl]oxyethanol?
The InChIKey is KFGCEQQRLFFREK-STQMWFEESA-N. The full InChI is InChI=1S/C13H26O2/c1-11(2)7-8-12-5-3-4-6-13(12)15-10-9-14/h11-14H,3-10H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-(3-methylbutyl)cyclohexyl]oxyethanol?
2-[(1S,2S)-2-(3-methylbutyl)cyclohexyl]oxyethanol has a molecular weight of 214.35 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-(3-methylbutyl)cyclohexyl]oxyethanol is sourced from PubChem (CID 58242222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).