(E)-1-[(1R,6R)-2,2,6-trimethylcyclohexyl]hex-1-en-3-ol

C15H28O — CID 100994449

IUPAC(E)-1-[(1R,6R)-2,2,6-trimethylcyclohexyl]hex-1-en-3-ol
SMILESCCCC(O)/C=C/[C@H]1[C@H](C)CCCC1(C)C
InChIInChI=1S/C15H28O/c1-5-7-13(16)9-10-14-12(2)8-6-11-15(14,3)4/h9-10,12-14,16H,5-8,11H2,1-4H3/b10-9+/t12-,13?,14+/m1/s1
InChIKeyWXQOJIXWELBIET-MVCISMIDSA-N
MW224.39 g/mol
LogP4.17
Rot. Bonds4

About (E)-1-[(1R,6R)-2,2,6-trimethylcyclohexyl]hex-1-en-3-ol

(E)-1-[(1R,6R)-2,2,6-trimethylcyclohexyl]hex-1-en-3-ol (PubChem CID 100994449) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is (E)-1-[(1R,6R)-2,2,6-trimethylcyclohexyl]hex-1-en-3-ol.

Molecular Properties

Compound Name(E)-1-[(1R,6R)-2,2,6-trimethylcyclohexyl]hex-1-en-3-ol
PubChem CID100994449
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name(E)-1-[(1R,6R)-2,2,6-trimethylcyclohexyl]hex-1-en-3-ol
SMILESCCCC(O)/C=C/[C@H]1[C@H](C)CCCC1(C)C
InChIInChI=1S/C15H28O/c1-5-7-13(16)9-10-14-12(2)8-6-11-15(14,3)4/h9-10,12-14,16H,5-8,11H2,1-4H3/b10-9+/t12-,13?,14+/m1/s1
InChIKeyWXQOJIXWELBIET-MVCISMIDSA-N
XLogP4.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R,6R)-2,2,6-trimethylcyclohexyl]hex-1-en-3-ol?
The IUPAC name of (E)-1-[(1R,6R)-2,2,6-trimethylcyclohexyl]hex-1-en-3-ol (CID 100994449) is (E)-1-[(1R,6R)-2,2,6-trimethylcyclohexyl]hex-1-en-3-ol.
What is the SMILES notation for (E)-1-[(1R,6R)-2,2,6-trimethylcyclohexyl]hex-1-en-3-ol?
The canonical SMILES for (E)-1-[(1R,6R)-2,2,6-trimethylcyclohexyl]hex-1-en-3-ol is CCCC(O)/C=C/[C@H]1[C@H](C)CCCC1(C)C.
What is the InChIKey of (E)-1-[(1R,6R)-2,2,6-trimethylcyclohexyl]hex-1-en-3-ol?
The InChIKey is WXQOJIXWELBIET-MVCISMIDSA-N. The full InChI is InChI=1S/C15H28O/c1-5-7-13(16)9-10-14-12(2)8-6-11-15(14,3)4/h9-10,12-14,16H,5-8,11H2,1-4H3/b10-9+/t12-,13?,14+/m1/s1.
What are the key properties of (E)-1-[(1R,6R)-2,2,6-trimethylcyclohexyl]hex-1-en-3-ol?
(E)-1-[(1R,6R)-2,2,6-trimethylcyclohexyl]hex-1-en-3-ol has a molecular weight of 224.39 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R,6R)-2,2,6-trimethylcyclohexyl]hex-1-en-3-ol is sourced from PubChem (CID 100994449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).