[2-[3-oxo-3-[tri(cyclodecyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methyl 2-methylprop-2-enoate

C41H68O5 — CID 141427653

IUPAC[2-[3-oxo-3-[tri(cyclodecyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1(C(=C)C(=O)OC(C2CCCCCCCCC2)(C2CCCCCCCCC2)C2CCCCCCCCC2)CO1
InChIInChI=1S/C41H68O5/c1-33(2)38(42)44-31-40(32-45-40)34(3)39(43)46-41(35-25-19-13-7-4-8-14-20-26-35,36-27-21-15-9-5-10-16-22-28-36)37-29-23-17-11-6-12-18-24-30-37/h35-37H,1,3-32H2,2H3
InChIKeyHQUHSZNOKVQKJN-UHFFFAOYSA-N
MW640.99 g/mol
LogP11.14
Rot. Bonds9

About [2-[3-oxo-3-[tri(cyclodecyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methyl 2-methylprop-2-enoate

[2-[3-oxo-3-[tri(cyclodecyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methyl 2-methylprop-2-enoate (PubChem CID 141427653) has the molecular formula C41H68O5 and a molecular weight of 640.99 g/mol. Its IUPAC name is [2-[3-oxo-3-[tri(cyclodecyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[3-oxo-3-[tri(cyclodecyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methyl 2-methylprop-2-enoate
PubChem CID141427653
Molecular FormulaC41H68O5
Molecular Weight640.99 g/mol
Exact Mass640.51
IUPAC Name[2-[3-oxo-3-[tri(cyclodecyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1(C(=C)C(=O)OC(C2CCCCCCCCC2)(C2CCCCCCCCC2)C2CCCCCCCCC2)CO1
InChIInChI=1S/C41H68O5/c1-33(2)38(42)44-31-40(32-45-40)34(3)39(43)46-41(35-25-19-13-7-4-8-14-20-26-35,36-27-21-15-9-5-10-16-22-28-36)37-29-23-17-11-6-12-18-24-30-37/h35-37H,1,3-32H2,2H3
InChIKeyHQUHSZNOKVQKJN-UHFFFAOYSA-N
XLogP11.14
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.99
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-oxo-3-[tri(cyclodecyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [2-[3-oxo-3-[tri(cyclodecyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methyl 2-methylprop-2-enoate (CID 141427653) is [2-[3-oxo-3-[tri(cyclodecyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [2-[3-oxo-3-[tri(cyclodecyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [2-[3-oxo-3-[tri(cyclodecyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1(C(=C)C(=O)OC(C2CCCCCCCCC2)(C2CCCCCCCCC2)C2CCCCCCCCC2)CO1.
What is the InChIKey of [2-[3-oxo-3-[tri(cyclodecyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methyl 2-methylprop-2-enoate?
The InChIKey is HQUHSZNOKVQKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68O5/c1-33(2)38(42)44-31-40(32-45-40)34(3)39(43)46-41(35-25-19-13-7-4-8-14-20-26-35,36-27-21-15-9-5-10-16-22-28-36)37-29-23-17-11-6-12-18-24-30-37/h35-37H,1,3-32H2,2H3.
What are the key properties of [2-[3-oxo-3-[tri(cyclodecyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methyl 2-methylprop-2-enoate?
[2-[3-oxo-3-[tri(cyclodecyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methyl 2-methylprop-2-enoate has a molecular weight of 640.99 g/mol, XLogP of 11.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-oxo-3-[tri(cyclodecyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 141427653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).