1-[(1S,6R)-2,2,6-trimethylcyclohexyl]hexan-3-ol

C15H30O — CID 11770174

IUPAC1-[(1S,6R)-2,2,6-trimethylcyclohexyl]hexan-3-ol
SMILESCCCC(O)CC[C@H]1C(C)CCCC1(C)C
InChIInChI=1S/C15H30O/c1-5-7-13(16)9-10-14-12(2)8-6-11-15(14,3)4/h12-14,16H,5-11H2,1-4H3/t12?,13?,14-/m0/s1
InChIKeyBVDMQAQCEBGIJR-RUXDESIVSA-N
MW226.40 g/mol
LogP4.39
Rot. Bonds5

About 1-[(1S,6R)-2,2,6-trimethylcyclohexyl]hexan-3-ol

1-[(1S,6R)-2,2,6-trimethylcyclohexyl]hexan-3-ol (PubChem CID 11770174) has the molecular formula C15H30O and a molecular weight of 226.40 g/mol. Its IUPAC name is 1-[(1S,6R)-2,2,6-trimethylcyclohexyl]hexan-3-ol.

Molecular Properties

Compound Name1-[(1S,6R)-2,2,6-trimethylcyclohexyl]hexan-3-ol
PubChem CID11770174
Molecular FormulaC15H30O
Molecular Weight226.40 g/mol
Exact Mass226.23
IUPAC Name1-[(1S,6R)-2,2,6-trimethylcyclohexyl]hexan-3-ol
SMILESCCCC(O)CC[C@H]1C(C)CCCC1(C)C
InChIInChI=1S/C15H30O/c1-5-7-13(16)9-10-14-12(2)8-6-11-15(14,3)4/h12-14,16H,5-11H2,1-4H3/t12?,13?,14-/m0/s1
InChIKeyBVDMQAQCEBGIJR-RUXDESIVSA-N
XLogP4.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.40
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-2,2,6-trimethylcyclohexyl]hexan-3-ol?
The IUPAC name of 1-[(1S,6R)-2,2,6-trimethylcyclohexyl]hexan-3-ol (CID 11770174) is 1-[(1S,6R)-2,2,6-trimethylcyclohexyl]hexan-3-ol.
What is the SMILES notation for 1-[(1S,6R)-2,2,6-trimethylcyclohexyl]hexan-3-ol?
The canonical SMILES for 1-[(1S,6R)-2,2,6-trimethylcyclohexyl]hexan-3-ol is CCCC(O)CC[C@H]1C(C)CCCC1(C)C.
What is the InChIKey of 1-[(1S,6R)-2,2,6-trimethylcyclohexyl]hexan-3-ol?
The InChIKey is BVDMQAQCEBGIJR-RUXDESIVSA-N. The full InChI is InChI=1S/C15H30O/c1-5-7-13(16)9-10-14-12(2)8-6-11-15(14,3)4/h12-14,16H,5-11H2,1-4H3/t12?,13?,14-/m0/s1.
What are the key properties of 1-[(1S,6R)-2,2,6-trimethylcyclohexyl]hexan-3-ol?
1-[(1S,6R)-2,2,6-trimethylcyclohexyl]hexan-3-ol has a molecular weight of 226.40 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-2,2,6-trimethylcyclohexyl]hexan-3-ol is sourced from PubChem (CID 11770174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).