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

C40H70O5 — CID 19607417

IUPAC(E)-4,4,4-tri(cyclodecyl)-3-(1-ethoxyethoxycarbonyl)-2-methylbut-2-enoic acid
SMILESCCOC(C)OC(=O)/C(=C(\C)C(=O)O)C(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1
InChIInChI=1S/C40H70O5/c1-4-44-33(3)45-39(43)37(32(2)38(41)42)40(34-26-20-14-8-5-9-15-21-27-34,35-28-22-16-10-6-11-17-23-29-35)36-30-24-18-12-7-13-19-25-31-36/h33-36H,4-31H2,1-3H3,(H,41,42)/b37-32-
InChIKeyCEXJLYRSPDGZCK-FTTXPQLCSA-N
MW631.00 g/mol
LogP11.72
Rot. Bonds9

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

(E)-4,4,4-tri(cyclodecyl)-3-(1-ethoxyethoxycarbonyl)-2-methylbut-2-enoic acid (PubChem CID 19607417) has the molecular formula C40H70O5 and a molecular weight of 631.00 g/mol. Its IUPAC name is (E)-4,4,4-tri(cyclodecyl)-3-(1-ethoxyethoxycarbonyl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4,4,4-tri(cyclodecyl)-3-(1-ethoxyethoxycarbonyl)-2-methylbut-2-enoic acid
PubChem CID19607417
Molecular FormulaC40H70O5
Molecular Weight631.00 g/mol
Exact Mass630.52
IUPAC Name(E)-4,4,4-tri(cyclodecyl)-3-(1-ethoxyethoxycarbonyl)-2-methylbut-2-enoic acid
SMILESCCOC(C)OC(=O)/C(=C(\C)C(=O)O)C(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1
InChIInChI=1S/C40H70O5/c1-4-44-33(3)45-39(43)37(32(2)38(41)42)40(34-26-20-14-8-5-9-15-21-27-34,35-28-22-16-10-6-11-17-23-29-35)36-30-24-18-12-7-13-19-25-31-36/h33-36H,4-31H2,1-3H3,(H,41,42)/b37-32-
InChIKeyCEXJLYRSPDGZCK-FTTXPQLCSA-N
XLogP11.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.00
LogP ≤ 511.72
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 (E)-4,4,4-tri(cyclodecyl)-3-(1-ethoxyethoxycarbonyl)-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4,4,4-tri(cyclodecyl)-3-(1-ethoxyethoxycarbonyl)-2-methylbut-2-enoic acid (CID 19607417) is (E)-4,4,4-tri(cyclodecyl)-3-(1-ethoxyethoxycarbonyl)-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4,4,4-tri(cyclodecyl)-3-(1-ethoxyethoxycarbonyl)-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4,4,4-tri(cyclodecyl)-3-(1-ethoxyethoxycarbonyl)-2-methylbut-2-enoic acid is CCOC(C)OC(=O)/C(=C(\C)C(=O)O)C(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1.
What is the InChIKey of (E)-4,4,4-tri(cyclodecyl)-3-(1-ethoxyethoxycarbonyl)-2-methylbut-2-enoic acid?
The InChIKey is CEXJLYRSPDGZCK-FTTXPQLCSA-N. The full InChI is InChI=1S/C40H70O5/c1-4-44-33(3)45-39(43)37(32(2)38(41)42)40(34-26-20-14-8-5-9-15-21-27-34,35-28-22-16-10-6-11-17-23-29-35)36-30-24-18-12-7-13-19-25-31-36/h33-36H,4-31H2,1-3H3,(H,41,42)/b37-32-.
What are the key properties of (E)-4,4,4-tri(cyclodecyl)-3-(1-ethoxyethoxycarbonyl)-2-methylbut-2-enoic acid?
(E)-4,4,4-tri(cyclodecyl)-3-(1-ethoxyethoxycarbonyl)-2-methylbut-2-enoic acid has a molecular weight of 631.00 g/mol, XLogP of 11.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-tri(cyclodecyl)-3-(1-ethoxyethoxycarbonyl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 19607417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).