(E,2R,3R,6R)-2,4,6-trimethylnon-4-ene-1,3-diol

C12H24O2 — CID 11217892

IUPAC(E,2R,3R,6R)-2,4,6-trimethylnon-4-ene-1,3-diol
SMILESCCC[C@@H](C)/C=C(\C)[C@H](O)[C@H](C)CO
InChIInChI=1S/C12H24O2/c1-5-6-9(2)7-10(3)12(14)11(4)8-13/h7,9,11-14H,5-6,8H2,1-4H3/b10-7+/t9-,11-,12+/m1/s1
InChIKeyCIEHYRLWMPSSJH-LRDLUGQHSA-N
MW200.32 g/mol
LogP2.36
Rot. Bonds6

About (E,2R,3R,6R)-2,4,6-trimethylnon-4-ene-1,3-diol

(E,2R,3R,6R)-2,4,6-trimethylnon-4-ene-1,3-diol (PubChem CID 11217892) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is (E,2R,3R,6R)-2,4,6-trimethylnon-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2R,3R,6R)-2,4,6-trimethylnon-4-ene-1,3-diol
PubChem CID11217892
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name(E,2R,3R,6R)-2,4,6-trimethylnon-4-ene-1,3-diol
SMILESCCC[C@@H](C)/C=C(\C)[C@H](O)[C@H](C)CO
InChIInChI=1S/C12H24O2/c1-5-6-9(2)7-10(3)12(14)11(4)8-13/h7,9,11-14H,5-6,8H2,1-4H3/b10-7+/t9-,11-,12+/m1/s1
InChIKeyCIEHYRLWMPSSJH-LRDLUGQHSA-N
XLogP2.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 52.36
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,2R,3R,6R)-2,4,6-trimethylnon-4-ene-1,3-diol?
The IUPAC name of (E,2R,3R,6R)-2,4,6-trimethylnon-4-ene-1,3-diol (CID 11217892) is (E,2R,3R,6R)-2,4,6-trimethylnon-4-ene-1,3-diol.
What is the SMILES notation for (E,2R,3R,6R)-2,4,6-trimethylnon-4-ene-1,3-diol?
The canonical SMILES for (E,2R,3R,6R)-2,4,6-trimethylnon-4-ene-1,3-diol is CCC[C@@H](C)/C=C(\C)[C@H](O)[C@H](C)CO.
What is the InChIKey of (E,2R,3R,6R)-2,4,6-trimethylnon-4-ene-1,3-diol?
The InChIKey is CIEHYRLWMPSSJH-LRDLUGQHSA-N. The full InChI is InChI=1S/C12H24O2/c1-5-6-9(2)7-10(3)12(14)11(4)8-13/h7,9,11-14H,5-6,8H2,1-4H3/b10-7+/t9-,11-,12+/m1/s1.
What are the key properties of (E,2R,3R,6R)-2,4,6-trimethylnon-4-ene-1,3-diol?
(E,2R,3R,6R)-2,4,6-trimethylnon-4-ene-1,3-diol has a molecular weight of 200.32 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R,6R)-2,4,6-trimethylnon-4-ene-1,3-diol is sourced from PubChem (CID 11217892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).