octadecyl 2-(octadecoxymethoxymethyl)prop-2-enoate

C41H80O4 — CID 139756237

IUPACoctadecyl 2-(octadecoxymethoxymethyl)prop-2-enoate
SMILESC=C(COCOCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H80O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-39-44-38-40(3)41(42)45-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h3-39H2,1-2H3
InChIKeyJQUPPHDSXDWXRS-UHFFFAOYSA-N
MW637.09 g/mol
LogP13.60
Rot. Bonds39

About octadecyl 2-(octadecoxymethoxymethyl)prop-2-enoate

octadecyl 2-(octadecoxymethoxymethyl)prop-2-enoate (PubChem CID 139756237) has the molecular formula C41H80O4 and a molecular weight of 637.09 g/mol. Its IUPAC name is octadecyl 2-(octadecoxymethoxymethyl)prop-2-enoate.

Molecular Properties

Compound Nameoctadecyl 2-(octadecoxymethoxymethyl)prop-2-enoate
PubChem CID139756237
Molecular FormulaC41H80O4
Molecular Weight637.09 g/mol
Exact Mass636.61
IUPAC Nameoctadecyl 2-(octadecoxymethoxymethyl)prop-2-enoate
SMILESC=C(COCOCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H80O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-39-44-38-40(3)41(42)45-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h3-39H2,1-2H3
InChIKeyJQUPPHDSXDWXRS-UHFFFAOYSA-N
XLogP13.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.09
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

12-(2-Methylprop-2-enoyloxy)dodecyl 2-methylprop-2-enoate
CID 175191
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Hexadecylmethacrylate Octadecylmethacrylate
CID 169025
Dodecyl methacrylate methylmethacrylate
CID 169198
Dodecyl 2-methylprop-2-enoate--octadecyl 2-methylprop-2-enoate (1/1)
CID 171532
Butyl 2-methylprop-2-enoate--octadecyl 2-methylprop-2-enoate (1/1)
CID 173728
Dodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate
CID 6451696
Butyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate
CID 19879576
Tetratriacontyl methacrylate
CID 106046
Dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 172149
Butyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate
CID 172191
Dodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 176293

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-(octadecoxymethoxymethyl)prop-2-enoate?
The IUPAC name of octadecyl 2-(octadecoxymethoxymethyl)prop-2-enoate (CID 139756237) is octadecyl 2-(octadecoxymethoxymethyl)prop-2-enoate.
What is the SMILES notation for octadecyl 2-(octadecoxymethoxymethyl)prop-2-enoate?
The canonical SMILES for octadecyl 2-(octadecoxymethoxymethyl)prop-2-enoate is C=C(COCOCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl 2-(octadecoxymethoxymethyl)prop-2-enoate?
The InChIKey is JQUPPHDSXDWXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-39-44-38-40(3)41(42)45-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h3-39H2,1-2H3.
What are the key properties of octadecyl 2-(octadecoxymethoxymethyl)prop-2-enoate?
octadecyl 2-(octadecoxymethoxymethyl)prop-2-enoate has a molecular weight of 637.09 g/mol, XLogP of 13.60, 39 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-(octadecoxymethoxymethyl)prop-2-enoate is sourced from PubChem (CID 139756237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).