dodecyl 2-(dodecoxymethoxymethyl)prop-2-enoate

C29H56O4 — CID 139756223

IUPACdodecyl 2-(dodecoxymethoxymethyl)prop-2-enoate
SMILESC=C(COCOCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C29H56O4/c1-4-6-8-10-12-14-16-18-20-22-24-31-27-32-26-28(3)29(30)33-25-23-21-19-17-15-13-11-9-7-5-2/h3-27H2,1-2H3
InChIKeyMUOWRCSYSUJWMH-UHFFFAOYSA-N
MW468.76 g/mol
LogP8.92
Rot. Bonds27

About dodecyl 2-(dodecoxymethoxymethyl)prop-2-enoate

dodecyl 2-(dodecoxymethoxymethyl)prop-2-enoate (PubChem CID 139756223) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is dodecyl 2-(dodecoxymethoxymethyl)prop-2-enoate.

Molecular Properties

Compound Namedodecyl 2-(dodecoxymethoxymethyl)prop-2-enoate
PubChem CID139756223
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Namedodecyl 2-(dodecoxymethoxymethyl)prop-2-enoate
SMILESC=C(COCOCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C29H56O4/c1-4-6-8-10-12-14-16-18-20-22-24-31-27-32-26-28(3)29(30)33-25-23-21-19-17-15-13-11-9-7-5-2/h3-27H2,1-2H3
InChIKeyMUOWRCSYSUJWMH-UHFFFAOYSA-N
XLogP8.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 58.92
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 dodecyl 2-(dodecoxymethoxymethyl)prop-2-enoate?
The IUPAC name of dodecyl 2-(dodecoxymethoxymethyl)prop-2-enoate (CID 139756223) is dodecyl 2-(dodecoxymethoxymethyl)prop-2-enoate.
What is the SMILES notation for dodecyl 2-(dodecoxymethoxymethyl)prop-2-enoate?
The canonical SMILES for dodecyl 2-(dodecoxymethoxymethyl)prop-2-enoate is C=C(COCOCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 2-(dodecoxymethoxymethyl)prop-2-enoate?
The InChIKey is MUOWRCSYSUJWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-4-6-8-10-12-14-16-18-20-22-24-31-27-32-26-28(3)29(30)33-25-23-21-19-17-15-13-11-9-7-5-2/h3-27H2,1-2H3.
What are the key properties of dodecyl 2-(dodecoxymethoxymethyl)prop-2-enoate?
dodecyl 2-(dodecoxymethoxymethyl)prop-2-enoate has a molecular weight of 468.76 g/mol, XLogP of 8.92, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-(dodecoxymethoxymethyl)prop-2-enoate is sourced from PubChem (CID 139756223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).