(2R)-1-[(1S,2S)-2-tert-butylcyclohexyl]oxybutan-2-ol

C14H28O2 — CID 76965476

IUPAC(2R)-1-[(1S,2S)-2-tert-butylcyclohexyl]oxybutan-2-ol
SMILESCC[C@@H](O)CO[C@H]1CCCC[C@H]1C(C)(C)C
InChIInChI=1S/C14H28O2/c1-5-11(15)10-16-13-9-7-6-8-12(13)14(2,3)4/h11-13,15H,5-10H2,1-4H3/t11-,12-,13+/m1/s1
InChIKeyGQBVHGLNSHPKPG-UPJWGTAASA-N
MW228.38 g/mol
LogP3.38
Rot. Bonds4

About (2R)-1-[(1S,2S)-2-tert-butylcyclohexyl]oxybutan-2-ol

(2R)-1-[(1S,2S)-2-tert-butylcyclohexyl]oxybutan-2-ol (PubChem CID 76965476) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is (2R)-1-[(1S,2S)-2-tert-butylcyclohexyl]oxybutan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(1S,2S)-2-tert-butylcyclohexyl]oxybutan-2-ol
PubChem CID76965476
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name(2R)-1-[(1S,2S)-2-tert-butylcyclohexyl]oxybutan-2-ol
SMILESCC[C@@H](O)CO[C@H]1CCCC[C@H]1C(C)(C)C
InChIInChI=1S/C14H28O2/c1-5-11(15)10-16-13-9-7-6-8-12(13)14(2,3)4/h11-13,15H,5-10H2,1-4H3/t11-,12-,13+/m1/s1
InChIKeyGQBVHGLNSHPKPG-UPJWGTAASA-N
XLogP3.38
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1S,2S)-2-tert-butylcyclohexyl]oxybutan-2-ol?
The IUPAC name of (2R)-1-[(1S,2S)-2-tert-butylcyclohexyl]oxybutan-2-ol (CID 76965476) is (2R)-1-[(1S,2S)-2-tert-butylcyclohexyl]oxybutan-2-ol.
What is the SMILES notation for (2R)-1-[(1S,2S)-2-tert-butylcyclohexyl]oxybutan-2-ol?
The canonical SMILES for (2R)-1-[(1S,2S)-2-tert-butylcyclohexyl]oxybutan-2-ol is CC[C@@H](O)CO[C@H]1CCCC[C@H]1C(C)(C)C.
What is the InChIKey of (2R)-1-[(1S,2S)-2-tert-butylcyclohexyl]oxybutan-2-ol?
The InChIKey is GQBVHGLNSHPKPG-UPJWGTAASA-N. The full InChI is InChI=1S/C14H28O2/c1-5-11(15)10-16-13-9-7-6-8-12(13)14(2,3)4/h11-13,15H,5-10H2,1-4H3/t11-,12-,13+/m1/s1.
What are the key properties of (2R)-1-[(1S,2S)-2-tert-butylcyclohexyl]oxybutan-2-ol?
(2R)-1-[(1S,2S)-2-tert-butylcyclohexyl]oxybutan-2-ol has a molecular weight of 228.38 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1S,2S)-2-tert-butylcyclohexyl]oxybutan-2-ol is sourced from PubChem (CID 76965476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).