5,5-diethoxypentyl 2-methylprop-2-enoate

C13H24O4 — CID 123206494

IUPAC5,5-diethoxypentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCC(OCC)OCC
InChIInChI=1S/C13H24O4/c1-5-15-12(16-6-2)9-7-8-10-17-13(14)11(3)4/h12H,3,5-10H2,1-2,4H3
InChIKeyBQNBZVHLYNTKSD-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.68
Rot. Bonds10

About 5,5-diethoxypentyl 2-methylprop-2-enoate

5,5-diethoxypentyl 2-methylprop-2-enoate (PubChem CID 123206494) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 5,5-diethoxypentyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name5,5-diethoxypentyl 2-methylprop-2-enoate
PubChem CID123206494
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name5,5-diethoxypentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCC(OCC)OCC
InChIInChI=1S/C13H24O4/c1-5-15-12(16-6-2)9-7-8-10-17-13(14)11(3)4/h12H,3,5-10H2,1-2,4H3
InChIKeyBQNBZVHLYNTKSD-UHFFFAOYSA-N
XLogP2.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.68
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

bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
9-propan-2-yloxynonyl 2-methylprop-2-enoate
CID 58451766
[7-ethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 155725182
2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid
CID 14453192
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
3-propan-2-yloxypropyl 2-methylprop-2-enoate
CID 23399612
1-ethoxypentyl 2-methylprop-2-enoate
CID 118268254
5-methoxyhexyl 2-methylprop-2-enoate
CID 164776175
[9-hydroxy-8-(hydroxymethyl)nonyl] 2-methylprop-2-enoate
CID 23046622
2-amino-6-(2-methylprop-2-enoyloxy)hexanoic acid
CID 123260181
3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 22641153
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189

Frequently Asked Questions

What is the IUPAC name of 5,5-diethoxypentyl 2-methylprop-2-enoate?
The IUPAC name of 5,5-diethoxypentyl 2-methylprop-2-enoate (CID 123206494) is 5,5-diethoxypentyl 2-methylprop-2-enoate.
What is the SMILES notation for 5,5-diethoxypentyl 2-methylprop-2-enoate?
The canonical SMILES for 5,5-diethoxypentyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCC(OCC)OCC.
What is the InChIKey of 5,5-diethoxypentyl 2-methylprop-2-enoate?
The InChIKey is BQNBZVHLYNTKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-5-15-12(16-6-2)9-7-8-10-17-13(14)11(3)4/h12H,3,5-10H2,1-2,4H3.
What are the key properties of 5,5-diethoxypentyl 2-methylprop-2-enoate?
5,5-diethoxypentyl 2-methylprop-2-enoate has a molecular weight of 244.33 g/mol, XLogP of 2.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethoxypentyl 2-methylprop-2-enoate is sourced from PubChem (CID 123206494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).