(2S,4R,5S)-5-(methoxymethoxy)-9-methyldec-8-ene-2,4-diol

C13H26O4 — CID 53305210

IUPAC(2S,4R,5S)-5-(methoxymethoxy)-9-methyldec-8-ene-2,4-diol
SMILESCOCO[C@@H](CCC=C(C)C)[C@H](O)C[C@H](C)O
InChIInChI=1S/C13H26O4/c1-10(2)6-5-7-13(17-9-16-4)12(15)8-11(3)14/h6,11-15H,5,7-9H2,1-4H3/t11-,12+,13-/m0/s1
InChIKeyKNBZDYHZBKUFFG-XQQFMLRXSA-N
MW246.35 g/mol
LogP1.85
Rot. Bonds9

About (2S,4R,5S)-5-(methoxymethoxy)-9-methyldec-8-ene-2,4-diol

(2S,4R,5S)-5-(methoxymethoxy)-9-methyldec-8-ene-2,4-diol (PubChem CID 53305210) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is (2S,4R,5S)-5-(methoxymethoxy)-9-methyldec-8-ene-2,4-diol.

Molecular Properties

Compound Name(2S,4R,5S)-5-(methoxymethoxy)-9-methyldec-8-ene-2,4-diol
PubChem CID53305210
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name(2S,4R,5S)-5-(methoxymethoxy)-9-methyldec-8-ene-2,4-diol
SMILESCOCO[C@@H](CCC=C(C)C)[C@H](O)C[C@H](C)O
InChIInChI=1S/C13H26O4/c1-10(2)6-5-7-13(17-9-16-4)12(15)8-11(3)14/h6,11-15H,5,7-9H2,1-4H3/t11-,12+,13-/m0/s1
InChIKeyKNBZDYHZBKUFFG-XQQFMLRXSA-N
XLogP1.85
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-5-(methoxymethoxy)-9-methyldec-8-ene-2,4-diol?
The IUPAC name of (2S,4R,5S)-5-(methoxymethoxy)-9-methyldec-8-ene-2,4-diol (CID 53305210) is (2S,4R,5S)-5-(methoxymethoxy)-9-methyldec-8-ene-2,4-diol.
What is the SMILES notation for (2S,4R,5S)-5-(methoxymethoxy)-9-methyldec-8-ene-2,4-diol?
The canonical SMILES for (2S,4R,5S)-5-(methoxymethoxy)-9-methyldec-8-ene-2,4-diol is COCO[C@@H](CCC=C(C)C)[C@H](O)C[C@H](C)O.
What is the InChIKey of (2S,4R,5S)-5-(methoxymethoxy)-9-methyldec-8-ene-2,4-diol?
The InChIKey is KNBZDYHZBKUFFG-XQQFMLRXSA-N. The full InChI is InChI=1S/C13H26O4/c1-10(2)6-5-7-13(17-9-16-4)12(15)8-11(3)14/h6,11-15H,5,7-9H2,1-4H3/t11-,12+,13-/m0/s1.
What are the key properties of (2S,4R,5S)-5-(methoxymethoxy)-9-methyldec-8-ene-2,4-diol?
(2S,4R,5S)-5-(methoxymethoxy)-9-methyldec-8-ene-2,4-diol has a molecular weight of 246.35 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-5-(methoxymethoxy)-9-methyldec-8-ene-2,4-diol is sourced from PubChem (CID 53305210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).