4,4,4-tri(cyclodecyl)-3-(1-methoxyethoxycarbonyl)-2-methylbut-2-enoic acid

C39H68O5 — CID 67599946

IUPAC4,4,4-tri(cyclodecyl)-3-(1-methoxyethoxycarbonyl)-2-methylbut-2-enoic acid
SMILESCOC(C)OC(=O)C(=C(C)C(=O)O)C(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1
InChIInChI=1S/C39H68O5/c1-31(37(40)41)36(38(42)44-32(2)43-3)39(33-25-19-13-7-4-8-14-20-26-33,34-27-21-15-9-5-10-16-22-28-34)35-29-23-17-11-6-12-18-24-30-35/h32-35H,4-30H2,1-3H3,(H,40,41)
InChIKeyMSTQXSDUBLWJHV-UHFFFAOYSA-N
MW616.97 g/mol
LogP11.33
Rot. Bonds8

About 4,4,4-tri(cyclodecyl)-3-(1-methoxyethoxycarbonyl)-2-methylbut-2-enoic acid

4,4,4-tri(cyclodecyl)-3-(1-methoxyethoxycarbonyl)-2-methylbut-2-enoic acid (PubChem CID 67599946) has the molecular formula C39H68O5 and a molecular weight of 616.97 g/mol. Its IUPAC name is 4,4,4-tri(cyclodecyl)-3-(1-methoxyethoxycarbonyl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4,4,4-tri(cyclodecyl)-3-(1-methoxyethoxycarbonyl)-2-methylbut-2-enoic acid
PubChem CID67599946
Molecular FormulaC39H68O5
Molecular Weight616.97 g/mol
Exact Mass616.51
IUPAC Name4,4,4-tri(cyclodecyl)-3-(1-methoxyethoxycarbonyl)-2-methylbut-2-enoic acid
SMILESCOC(C)OC(=O)C(=C(C)C(=O)O)C(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1
InChIInChI=1S/C39H68O5/c1-31(37(40)41)36(38(42)44-32(2)43-3)39(33-25-19-13-7-4-8-14-20-26-33,34-27-21-15-9-5-10-16-22-28-34)35-29-23-17-11-6-12-18-24-30-35/h32-35H,4-30H2,1-3H3,(H,40,41)
InChIKeyMSTQXSDUBLWJHV-UHFFFAOYSA-N
XLogP11.33
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.97
LogP ≤ 511.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-tri(cyclodecyl)-3-(1-methoxyethoxycarbonyl)-2-methylbut-2-enoic acid?
The IUPAC name of 4,4,4-tri(cyclodecyl)-3-(1-methoxyethoxycarbonyl)-2-methylbut-2-enoic acid (CID 67599946) is 4,4,4-tri(cyclodecyl)-3-(1-methoxyethoxycarbonyl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4,4,4-tri(cyclodecyl)-3-(1-methoxyethoxycarbonyl)-2-methylbut-2-enoic acid?
The canonical SMILES for 4,4,4-tri(cyclodecyl)-3-(1-methoxyethoxycarbonyl)-2-methylbut-2-enoic acid is COC(C)OC(=O)C(=C(C)C(=O)O)C(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1.
What is the InChIKey of 4,4,4-tri(cyclodecyl)-3-(1-methoxyethoxycarbonyl)-2-methylbut-2-enoic acid?
The InChIKey is MSTQXSDUBLWJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H68O5/c1-31(37(40)41)36(38(42)44-32(2)43-3)39(33-25-19-13-7-4-8-14-20-26-33,34-27-21-15-9-5-10-16-22-28-34)35-29-23-17-11-6-12-18-24-30-35/h32-35H,4-30H2,1-3H3,(H,40,41).
What are the key properties of 4,4,4-tri(cyclodecyl)-3-(1-methoxyethoxycarbonyl)-2-methylbut-2-enoic acid?
4,4,4-tri(cyclodecyl)-3-(1-methoxyethoxycarbonyl)-2-methylbut-2-enoic acid has a molecular weight of 616.97 g/mol, XLogP of 11.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-tri(cyclodecyl)-3-(1-methoxyethoxycarbonyl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 67599946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).