(E)-4-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-en-3-ol

C12H20O4 — CID 102250730

IUPAC(E)-4-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-en-3-ol
SMILESCC(C)C(O)/C=C/C12OCC(C)(CO1)CO2
InChIInChI=1S/C12H20O4/c1-9(2)10(13)4-5-12-14-6-11(3,7-15-12)8-16-12/h4-5,9-10,13H,6-8H2,1-3H3/b5-4+
InChIKeyDCMLHWPDCFKOCC-SNAWJCMRSA-N
MW228.29 g/mol
LogP1.30
Rot. Bonds3

About (E)-4-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-en-3-ol

(E)-4-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-en-3-ol (PubChem CID 102250730) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (E)-4-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-en-3-ol.

Molecular Properties

Compound Name(E)-4-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-en-3-ol
PubChem CID102250730
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(E)-4-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-en-3-ol
SMILESCC(C)C(O)/C=C/C12OCC(C)(CO1)CO2
InChIInChI=1S/C12H20O4/c1-9(2)10(13)4-5-12-14-6-11(3,7-15-12)8-16-12/h4-5,9-10,13H,6-8H2,1-3H3/b5-4+
InChIKeyDCMLHWPDCFKOCC-SNAWJCMRSA-N
XLogP1.30
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-4-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-en-3-ol?
The IUPAC name of (E)-4-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-en-3-ol (CID 102250730) is (E)-4-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-en-3-ol.
What is the SMILES notation for (E)-4-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-en-3-ol?
The canonical SMILES for (E)-4-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-en-3-ol is CC(C)C(O)/C=C/C12OCC(C)(CO1)CO2.
What is the InChIKey of (E)-4-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-en-3-ol?
The InChIKey is DCMLHWPDCFKOCC-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H20O4/c1-9(2)10(13)4-5-12-14-6-11(3,7-15-12)8-16-12/h4-5,9-10,13H,6-8H2,1-3H3/b5-4+.
What are the key properties of (E)-4-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-en-3-ol?
(E)-4-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-en-3-ol has a molecular weight of 228.29 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-en-3-ol is sourced from PubChem (CID 102250730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).