[6-[4,5-dimethyl-1-(oxan-4-yl)pyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl ethyl carbonate;ethane;(2E,4Z)-2-ethoxy-5-methylhepta-2,4-diene

C31H54N2O8 — CID 143009461

IUPAC[6-[4,5-dimethyl-1-(oxan-4-yl)pyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl ethyl carbonate;ethane;(2E,4Z)-2-ethoxy-5-methylhepta-2,4-diene
SMILESCC.CCO/C(C)=C/C=C(/C)CC.CCOC(=O)OCC1CC(O)CC(Oc2nn(C3CCOCC3)c(C)c2C)O1
InChIInChI=1S/C19H30N2O7.C10H18O.C2H6/c1-4-25-19(23)26-11-16-9-15(22)10-17(27-16)28-18-12(2)13(3)21(20-18)14-5-7-24-8-6-14;1-5-9(3)7-8-10(4)11-6-2;1-2/h14-17,22H,4-11H2,1-3H3;7-8H,5-6H2,1-4H3;1-2H3/b;9-7-,10-8+;
InChIKeySKQCHSLSDNVCQO-XTMYWTJQSA-N
MW582.78 g/mol
LogP6.58
Rot. Bonds10

About [6-[4,5-dimethyl-1-(oxan-4-yl)pyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl ethyl carbonate;ethane;(2E,4Z)-2-ethoxy-5-methylhepta-2,4-diene

[6-[4,5-dimethyl-1-(oxan-4-yl)pyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl ethyl carbonate;ethane;(2E,4Z)-2-ethoxy-5-methylhepta-2,4-diene (PubChem CID 143009461) has the molecular formula C31H54N2O8 and a molecular weight of 582.78 g/mol. Its IUPAC name is [6-[4,5-dimethyl-1-(oxan-4-yl)pyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl ethyl carbonate;ethane;(2E,4Z)-2-ethoxy-5-methylhepta-2,4-diene.

Molecular Properties

Compound Name[6-[4,5-dimethyl-1-(oxan-4-yl)pyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl ethyl carbonate;ethane;(2E,4Z)-2-ethoxy-5-methylhepta-2,4-diene
PubChem CID143009461
Molecular FormulaC31H54N2O8
Molecular Weight582.78 g/mol
Exact Mass582.39
IUPAC Name[6-[4,5-dimethyl-1-(oxan-4-yl)pyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl ethyl carbonate;ethane;(2E,4Z)-2-ethoxy-5-methylhepta-2,4-diene
SMILESCC.CCO/C(C)=C/C=C(/C)CC.CCOC(=O)OCC1CC(O)CC(Oc2nn(C3CCOCC3)c(C)c2C)O1
InChIInChI=1S/C19H30N2O7.C10H18O.C2H6/c1-4-25-19(23)26-11-16-9-15(22)10-17(27-16)28-18-12(2)13(3)21(20-18)14-5-7-24-8-6-14;1-5-9(3)7-8-10(4)11-6-2;1-2/h14-17,22H,4-11H2,1-3H3;7-8H,5-6H2,1-4H3;1-2H3/b;9-7-,10-8+;
InChIKeySKQCHSLSDNVCQO-XTMYWTJQSA-N
XLogP6.58
TPSA110.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.78
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [6-[4,5-dimethyl-1-(oxan-4-yl)pyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl ethyl carbonate;ethane;(2E,4Z)-2-ethoxy-5-methylhepta-2,4-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[4,5-dimethyl-1-(oxan-4-yl)pyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl ethyl carbonate;ethane;(2E,4Z)-2-ethoxy-5-methylhepta-2,4-diene?
The IUPAC name of [6-[4,5-dimethyl-1-(oxan-4-yl)pyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl ethyl carbonate;ethane;(2E,4Z)-2-ethoxy-5-methylhepta-2,4-diene (CID 143009461) is [6-[4,5-dimethyl-1-(oxan-4-yl)pyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl ethyl carbonate;ethane;(2E,4Z)-2-ethoxy-5-methylhepta-2,4-diene.
What is the SMILES notation for [6-[4,5-dimethyl-1-(oxan-4-yl)pyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl ethyl carbonate;ethane;(2E,4Z)-2-ethoxy-5-methylhepta-2,4-diene?
The canonical SMILES for [6-[4,5-dimethyl-1-(oxan-4-yl)pyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl ethyl carbonate;ethane;(2E,4Z)-2-ethoxy-5-methylhepta-2,4-diene is CC.CCO/C(C)=C/C=C(/C)CC.CCOC(=O)OCC1CC(O)CC(Oc2nn(C3CCOCC3)c(C)c2C)O1.
What is the InChIKey of [6-[4,5-dimethyl-1-(oxan-4-yl)pyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl ethyl carbonate;ethane;(2E,4Z)-2-ethoxy-5-methylhepta-2,4-diene?
The InChIKey is SKQCHSLSDNVCQO-XTMYWTJQSA-N. The full InChI is InChI=1S/C19H30N2O7.C10H18O.C2H6/c1-4-25-19(23)26-11-16-9-15(22)10-17(27-16)28-18-12(2)13(3)21(20-18)14-5-7-24-8-6-14;1-5-9(3)7-8-10(4)11-6-2;1-2/h14-17,22H,4-11H2,1-3H3;7-8H,5-6H2,1-4H3;1-2H3/b;9-7-,10-8+;.
What are the key properties of [6-[4,5-dimethyl-1-(oxan-4-yl)pyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl ethyl carbonate;ethane;(2E,4Z)-2-ethoxy-5-methylhepta-2,4-diene?
[6-[4,5-dimethyl-1-(oxan-4-yl)pyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl ethyl carbonate;ethane;(2E,4Z)-2-ethoxy-5-methylhepta-2,4-diene has a molecular weight of 582.78 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4,5-dimethyl-1-(oxan-4-yl)pyrazol-3-yl]oxy-4-hydroxyoxan-2-yl]methyl ethyl carbonate;ethane;(2E,4Z)-2-ethoxy-5-methylhepta-2,4-diene is sourced from PubChem (CID 143009461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).