(E)-2-[2-[3-methyl-3-[4-methyl-5-(oxan-2-yloxy)pentyl]oxiran-2-yl]ethyl]but-2-ene-1,4-diol

C20H36O5 — CID 134882778

IUPAC(E)-2-[2-[3-methyl-3-[4-methyl-5-(oxan-2-yloxy)pentyl]oxiran-2-yl]ethyl]but-2-ene-1,4-diol
SMILESCC(CCCC1(C)OC1CC/C(=C\CO)CO)COC1CCCCO1
InChIInChI=1S/C20H36O5/c1-16(15-24-19-7-3-4-13-23-19)6-5-11-20(2)18(25-20)9-8-17(14-22)10-12-21/h10,16,18-19,21-22H,3-9,11-15H2,1-2H3/b17-10+
InChIKeyRGTHPSVGSMTEES-LICLKQGHSA-N
MW356.50 g/mol
LogP3.18
Rot. Bonds12

About (E)-2-[2-[3-methyl-3-[4-methyl-5-(oxan-2-yloxy)pentyl]oxiran-2-yl]ethyl]but-2-ene-1,4-diol

(E)-2-[2-[3-methyl-3-[4-methyl-5-(oxan-2-yloxy)pentyl]oxiran-2-yl]ethyl]but-2-ene-1,4-diol (PubChem CID 134882778) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is (E)-2-[2-[3-methyl-3-[4-methyl-5-(oxan-2-yloxy)pentyl]oxiran-2-yl]ethyl]but-2-ene-1,4-diol.

Molecular Properties

Compound Name(E)-2-[2-[3-methyl-3-[4-methyl-5-(oxan-2-yloxy)pentyl]oxiran-2-yl]ethyl]but-2-ene-1,4-diol
PubChem CID134882778
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name(E)-2-[2-[3-methyl-3-[4-methyl-5-(oxan-2-yloxy)pentyl]oxiran-2-yl]ethyl]but-2-ene-1,4-diol
SMILESCC(CCCC1(C)OC1CC/C(=C\CO)CO)COC1CCCCO1
InChIInChI=1S/C20H36O5/c1-16(15-24-19-7-3-4-13-23-19)6-5-11-20(2)18(25-20)9-8-17(14-22)10-12-21/h10,16,18-19,21-22H,3-9,11-15H2,1-2H3/b17-10+
InChIKeyRGTHPSVGSMTEES-LICLKQGHSA-N
XLogP3.18
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[3-methyl-3-[4-methyl-5-(oxan-2-yloxy)pentyl]oxiran-2-yl]ethyl]but-2-ene-1,4-diol?
The IUPAC name of (E)-2-[2-[3-methyl-3-[4-methyl-5-(oxan-2-yloxy)pentyl]oxiran-2-yl]ethyl]but-2-ene-1,4-diol (CID 134882778) is (E)-2-[2-[3-methyl-3-[4-methyl-5-(oxan-2-yloxy)pentyl]oxiran-2-yl]ethyl]but-2-ene-1,4-diol.
What is the SMILES notation for (E)-2-[2-[3-methyl-3-[4-methyl-5-(oxan-2-yloxy)pentyl]oxiran-2-yl]ethyl]but-2-ene-1,4-diol?
The canonical SMILES for (E)-2-[2-[3-methyl-3-[4-methyl-5-(oxan-2-yloxy)pentyl]oxiran-2-yl]ethyl]but-2-ene-1,4-diol is CC(CCCC1(C)OC1CC/C(=C\CO)CO)COC1CCCCO1.
What is the InChIKey of (E)-2-[2-[3-methyl-3-[4-methyl-5-(oxan-2-yloxy)pentyl]oxiran-2-yl]ethyl]but-2-ene-1,4-diol?
The InChIKey is RGTHPSVGSMTEES-LICLKQGHSA-N. The full InChI is InChI=1S/C20H36O5/c1-16(15-24-19-7-3-4-13-23-19)6-5-11-20(2)18(25-20)9-8-17(14-22)10-12-21/h10,16,18-19,21-22H,3-9,11-15H2,1-2H3/b17-10+.
What are the key properties of (E)-2-[2-[3-methyl-3-[4-methyl-5-(oxan-2-yloxy)pentyl]oxiran-2-yl]ethyl]but-2-ene-1,4-diol?
(E)-2-[2-[3-methyl-3-[4-methyl-5-(oxan-2-yloxy)pentyl]oxiran-2-yl]ethyl]but-2-ene-1,4-diol has a molecular weight of 356.50 g/mol, XLogP of 3.18, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[3-methyl-3-[4-methyl-5-(oxan-2-yloxy)pentyl]oxiran-2-yl]ethyl]but-2-ene-1,4-diol is sourced from PubChem (CID 134882778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).