octyl 2-(octoxymethoxymethyl)prop-2-enoate

C21H40O4 — CID 139756236

IUPACoctyl 2-(octoxymethoxymethyl)prop-2-enoate
SMILESC=C(COCOCCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C21H40O4/c1-4-6-8-10-12-14-16-23-19-24-18-20(3)21(22)25-17-15-13-11-9-7-5-2/h3-19H2,1-2H3
InChIKeyLBTISXZVHKWZON-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.80
Rot. Bonds19

About octyl 2-(octoxymethoxymethyl)prop-2-enoate

octyl 2-(octoxymethoxymethyl)prop-2-enoate (PubChem CID 139756236) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is octyl 2-(octoxymethoxymethyl)prop-2-enoate.

Molecular Properties

Compound Nameoctyl 2-(octoxymethoxymethyl)prop-2-enoate
PubChem CID139756236
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Nameoctyl 2-(octoxymethoxymethyl)prop-2-enoate
SMILESC=C(COCOCCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C21H40O4/c1-4-6-8-10-12-14-16-23-19-24-18-20(3)21(22)25-17-15-13-11-9-7-5-2/h3-19H2,1-2H3
InChIKeyLBTISXZVHKWZON-UHFFFAOYSA-N
XLogP5.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.80
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

Tridecyl methacrylate
CID 17234
Hexadecyl methacrylate
CID 17235
Tetradecyl methacrylate
CID 17351
1,10-Decamethylene dimethacrylate
CID 81196
Stearyl methacrylate
CID 122600
Pentadecyl methacrylate
CID 80232
Arachidyl methacrylate
CID 155040
12-(2-Methylprop-2-enoyloxy)dodecyl 2-methylprop-2-enoate
CID 175191
2-Propenoic acid, 2-methyl-, docosyl ester
CID 3034258
Nonamethylene Glycol Dimethacrylate (stabilized with MEHQ)
CID 21960809
Heptadecyl methacrylate
CID 80233
1,14-Tetradecanediol dimethacrylate
CID 3612688

Frequently Asked Questions

What is the IUPAC name of octyl 2-(octoxymethoxymethyl)prop-2-enoate?
The IUPAC name of octyl 2-(octoxymethoxymethyl)prop-2-enoate (CID 139756236) is octyl 2-(octoxymethoxymethyl)prop-2-enoate.
What is the SMILES notation for octyl 2-(octoxymethoxymethyl)prop-2-enoate?
The canonical SMILES for octyl 2-(octoxymethoxymethyl)prop-2-enoate is C=C(COCOCCCCCCCC)C(=O)OCCCCCCCC.
What is the InChIKey of octyl 2-(octoxymethoxymethyl)prop-2-enoate?
The InChIKey is LBTISXZVHKWZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-4-6-8-10-12-14-16-23-19-24-18-20(3)21(22)25-17-15-13-11-9-7-5-2/h3-19H2,1-2H3.
What are the key properties of octyl 2-(octoxymethoxymethyl)prop-2-enoate?
octyl 2-(octoxymethoxymethyl)prop-2-enoate has a molecular weight of 356.55 g/mol, XLogP of 5.80, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(octoxymethoxymethyl)prop-2-enoate is sourced from PubChem (CID 139756236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).