(E,3R,4R,5R)-2,4,6-trimethyloct-6-ene-3,5-diol

C11H22O2 — CID 42605051

IUPAC(E,3R,4R,5R)-2,4,6-trimethyloct-6-ene-3,5-diol
SMILESC/C=C(\C)[C@H](O)[C@H](C)[C@H](O)C(C)C
InChIInChI=1S/C11H22O2/c1-6-8(4)11(13)9(5)10(12)7(2)3/h6-7,9-13H,1-5H3/b8-6+/t9-,10-,11+/m1/s1
InChIKeyRBOXPRAUSNOGIX-ISSQGJDESA-N
MW186.29 g/mol
LogP1.97
Rot. Bonds4

About (E,3R,4R,5R)-2,4,6-trimethyloct-6-ene-3,5-diol

(E,3R,4R,5R)-2,4,6-trimethyloct-6-ene-3,5-diol (PubChem CID 42605051) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is (E,3R,4R,5R)-2,4,6-trimethyloct-6-ene-3,5-diol.

Molecular Properties

Compound Name(E,3R,4R,5R)-2,4,6-trimethyloct-6-ene-3,5-diol
PubChem CID42605051
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name(E,3R,4R,5R)-2,4,6-trimethyloct-6-ene-3,5-diol
SMILESC/C=C(\C)[C@H](O)[C@H](C)[C@H](O)C(C)C
InChIInChI=1S/C11H22O2/c1-6-8(4)11(13)9(5)10(12)7(2)3/h6-7,9-13H,1-5H3/b8-6+/t9-,10-,11+/m1/s1
InChIKeyRBOXPRAUSNOGIX-ISSQGJDESA-N
XLogP1.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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,3R,4R,5R)-2,4,6-trimethyloct-6-ene-3,5-diol?
The IUPAC name of (E,3R,4R,5R)-2,4,6-trimethyloct-6-ene-3,5-diol (CID 42605051) is (E,3R,4R,5R)-2,4,6-trimethyloct-6-ene-3,5-diol.
What is the SMILES notation for (E,3R,4R,5R)-2,4,6-trimethyloct-6-ene-3,5-diol?
The canonical SMILES for (E,3R,4R,5R)-2,4,6-trimethyloct-6-ene-3,5-diol is C/C=C(\C)[C@H](O)[C@H](C)[C@H](O)C(C)C.
What is the InChIKey of (E,3R,4R,5R)-2,4,6-trimethyloct-6-ene-3,5-diol?
The InChIKey is RBOXPRAUSNOGIX-ISSQGJDESA-N. The full InChI is InChI=1S/C11H22O2/c1-6-8(4)11(13)9(5)10(12)7(2)3/h6-7,9-13H,1-5H3/b8-6+/t9-,10-,11+/m1/s1.
What are the key properties of (E,3R,4R,5R)-2,4,6-trimethyloct-6-ene-3,5-diol?
(E,3R,4R,5R)-2,4,6-trimethyloct-6-ene-3,5-diol has a molecular weight of 186.29 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4R,5R)-2,4,6-trimethyloct-6-ene-3,5-diol is sourced from PubChem (CID 42605051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).