[3-(1-ethoxyethoxy)-3-oxoprop-1-en-2-yl] 2-[tri(cyclodecyl)methyl]prop-2-enoate

C41H70O5 — CID 67611387

IUPAC[3-(1-ethoxyethoxy)-3-oxoprop-1-en-2-yl] 2-[tri(cyclodecyl)methyl]prop-2-enoate
SMILESC=C(OC(=O)C(=C)C(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1)C(=O)OC(C)OCC
InChIInChI=1S/C41H70O5/c1-5-44-35(4)46-40(43)34(3)45-39(42)33(2)41(36-27-21-15-9-6-10-16-22-28-36,37-29-23-17-11-7-12-18-24-30-37)38-31-25-19-13-8-14-20-26-32-38/h35-38H,2-3,5-32H2,1,4H3
InChIKeyUXKQQKRISAPBOS-UHFFFAOYSA-N
MW643.01 g/mol
LogP11.93
Rot. Bonds10

About [3-(1-ethoxyethoxy)-3-oxoprop-1-en-2-yl] 2-[tri(cyclodecyl)methyl]prop-2-enoate

[3-(1-ethoxyethoxy)-3-oxoprop-1-en-2-yl] 2-[tri(cyclodecyl)methyl]prop-2-enoate (PubChem CID 67611387) has the molecular formula C41H70O5 and a molecular weight of 643.01 g/mol. Its IUPAC name is [3-(1-ethoxyethoxy)-3-oxoprop-1-en-2-yl] 2-[tri(cyclodecyl)methyl]prop-2-enoate.

Molecular Properties

Compound Name[3-(1-ethoxyethoxy)-3-oxoprop-1-en-2-yl] 2-[tri(cyclodecyl)methyl]prop-2-enoate
PubChem CID67611387
Molecular FormulaC41H70O5
Molecular Weight643.01 g/mol
Exact Mass642.52
IUPAC Name[3-(1-ethoxyethoxy)-3-oxoprop-1-en-2-yl] 2-[tri(cyclodecyl)methyl]prop-2-enoate
SMILESC=C(OC(=O)C(=C)C(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1)C(=O)OC(C)OCC
InChIInChI=1S/C41H70O5/c1-5-44-35(4)46-40(43)34(3)45-39(42)33(2)41(36-27-21-15-9-6-10-16-22-28-36,37-29-23-17-11-7-12-18-24-30-37)38-31-25-19-13-8-14-20-26-32-38/h35-38H,2-3,5-32H2,1,4H3
InChIKeyUXKQQKRISAPBOS-UHFFFAOYSA-N
XLogP11.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.01
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-(1-ethoxyethoxy)-3-oxoprop-1-en-2-yl] 2-[tri(cyclodecyl)methyl]prop-2-enoate 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 [3-(1-ethoxyethoxy)-3-oxoprop-1-en-2-yl] 2-[tri(cyclodecyl)methyl]prop-2-enoate?
The IUPAC name of [3-(1-ethoxyethoxy)-3-oxoprop-1-en-2-yl] 2-[tri(cyclodecyl)methyl]prop-2-enoate (CID 67611387) is [3-(1-ethoxyethoxy)-3-oxoprop-1-en-2-yl] 2-[tri(cyclodecyl)methyl]prop-2-enoate.
What is the SMILES notation for [3-(1-ethoxyethoxy)-3-oxoprop-1-en-2-yl] 2-[tri(cyclodecyl)methyl]prop-2-enoate?
The canonical SMILES for [3-(1-ethoxyethoxy)-3-oxoprop-1-en-2-yl] 2-[tri(cyclodecyl)methyl]prop-2-enoate is C=C(OC(=O)C(=C)C(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1)C(=O)OC(C)OCC.
What is the InChIKey of [3-(1-ethoxyethoxy)-3-oxoprop-1-en-2-yl] 2-[tri(cyclodecyl)methyl]prop-2-enoate?
The InChIKey is UXKQQKRISAPBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H70O5/c1-5-44-35(4)46-40(43)34(3)45-39(42)33(2)41(36-27-21-15-9-6-10-16-22-28-36,37-29-23-17-11-7-12-18-24-30-37)38-31-25-19-13-8-14-20-26-32-38/h35-38H,2-3,5-32H2,1,4H3.
What are the key properties of [3-(1-ethoxyethoxy)-3-oxoprop-1-en-2-yl] 2-[tri(cyclodecyl)methyl]prop-2-enoate?
[3-(1-ethoxyethoxy)-3-oxoprop-1-en-2-yl] 2-[tri(cyclodecyl)methyl]prop-2-enoate has a molecular weight of 643.01 g/mol, XLogP of 11.93, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-ethoxyethoxy)-3-oxoprop-1-en-2-yl] 2-[tri(cyclodecyl)methyl]prop-2-enoate is sourced from PubChem (CID 67611387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).