5-(2-ethoxy-2-methoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid

C46H78O8 — CID 67600668

IUPAC5-(2-ethoxy-2-methoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid
SMILESC=C(CC=C(C)C(=O)O)C(=O)OCC(OC)OCC.O=C(O)C(=C(C1CCCCCCCCC1)C1CCCCCCCCC1)C1CCCCCCCCC1
InChIInChI=1S/C33H58O2.C13H20O6/c34-33(35)32(30-26-20-14-8-3-9-15-21-27-30)31(28-22-16-10-4-1-5-11-17-23-28)29-24-18-12-6-2-7-13-19-25-29;1-5-18-11(17-4)8-19-13(16)10(3)7-6-9(2)12(14)15/h28-30H,1-27H2,(H,34,35);6,11H,3,5,7-8H2,1-2,4H3,(H,14,15)
InChIKeyHPWZPWWNIXXXNP-UHFFFAOYSA-N
MW759.12 g/mol
LogP12.31
Rot. Bonds13

About 5-(2-ethoxy-2-methoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid

5-(2-ethoxy-2-methoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid (PubChem CID 67600668) has the molecular formula C46H78O8 and a molecular weight of 759.12 g/mol. Its IUPAC name is 5-(2-ethoxy-2-methoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid.

Molecular Properties

Compound Name5-(2-ethoxy-2-methoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid
PubChem CID67600668
Molecular FormulaC46H78O8
Molecular Weight759.12 g/mol
Exact Mass758.57
IUPAC Name5-(2-ethoxy-2-methoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid
SMILESC=C(CC=C(C)C(=O)O)C(=O)OCC(OC)OCC.O=C(O)C(=C(C1CCCCCCCCC1)C1CCCCCCCCC1)C1CCCCCCCCC1
InChIInChI=1S/C33H58O2.C13H20O6/c34-33(35)32(30-26-20-14-8-3-9-15-21-27-30)31(28-22-16-10-4-1-5-11-17-23-28)29-24-18-12-6-2-7-13-19-25-29;1-5-18-11(17-4)8-19-13(16)10(3)7-6-9(2)12(14)15/h28-30H,1-27H2,(H,34,35);6,11H,3,5,7-8H2,1-2,4H3,(H,14,15)
InChIKeyHPWZPWWNIXXXNP-UHFFFAOYSA-N
XLogP12.31
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.12
LogP ≤ 512.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-(2-ethoxy-2-methoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid 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 5-(2-ethoxy-2-methoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?
The IUPAC name of 5-(2-ethoxy-2-methoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid (CID 67600668) is 5-(2-ethoxy-2-methoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid.
What is the SMILES notation for 5-(2-ethoxy-2-methoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?
The canonical SMILES for 5-(2-ethoxy-2-methoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid is C=C(CC=C(C)C(=O)O)C(=O)OCC(OC)OCC.O=C(O)C(=C(C1CCCCCCCCC1)C1CCCCCCCCC1)C1CCCCCCCCC1.
What is the InChIKey of 5-(2-ethoxy-2-methoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?
The InChIKey is HPWZPWWNIXXXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O2.C13H20O6/c34-33(35)32(30-26-20-14-8-3-9-15-21-27-30)31(28-22-16-10-4-1-5-11-17-23-28)29-24-18-12-6-2-7-13-19-25-29;1-5-18-11(17-4)8-19-13(16)10(3)7-6-9(2)12(14)15/h28-30H,1-27H2,(H,34,35);6,11H,3,5,7-8H2,1-2,4H3,(H,14,15).
What are the key properties of 5-(2-ethoxy-2-methoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?
5-(2-ethoxy-2-methoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid has a molecular weight of 759.12 g/mol, XLogP of 12.31, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxy-2-methoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid is sourced from PubChem (CID 67600668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).