[4-propyl-4-(triethoxymethyl)dodecyl] 2-methylprop-2-enoate

C26H50O5 — CID 151585402

IUPAC[4-propyl-4-(triethoxymethyl)dodecyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(CCC)(CCCCCCCC)C(OCC)(OCC)OCC
InChIInChI=1S/C26H50O5/c1-8-13-14-15-16-17-20-25(19-9-2,21-18-22-28-24(27)23(6)7)26(29-10-3,30-11-4)31-12-5/h6,8-22H2,1-5,7H3
InChIKeyQHJSAQJHRYIZKP-UHFFFAOYSA-N
MW442.68 g/mol
LogP7.19
Rot. Bonds21

About [4-propyl-4-(triethoxymethyl)dodecyl] 2-methylprop-2-enoate

[4-propyl-4-(triethoxymethyl)dodecyl] 2-methylprop-2-enoate (PubChem CID 151585402) has the molecular formula C26H50O5 and a molecular weight of 442.68 g/mol. Its IUPAC name is [4-propyl-4-(triethoxymethyl)dodecyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-propyl-4-(triethoxymethyl)dodecyl] 2-methylprop-2-enoate
PubChem CID151585402
Molecular FormulaC26H50O5
Molecular Weight442.68 g/mol
Exact Mass442.37
IUPAC Name[4-propyl-4-(triethoxymethyl)dodecyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(CCC)(CCCCCCCC)C(OCC)(OCC)OCC
InChIInChI=1S/C26H50O5/c1-8-13-14-15-16-17-20-25(19-9-2,21-18-22-28-24(27)23(6)7)26(29-10-3,30-11-4)31-12-5/h6,8-22H2,1-5,7H3
InChIKeyQHJSAQJHRYIZKP-UHFFFAOYSA-N
XLogP7.19
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-propyl-4-(triethoxymethyl)dodecane
CID 151365628
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 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 164995054
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
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
dodecyl 2-methylprop-2-enoate;propyl 2-methylprop-2-enoate
CID 87150170
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904
23,23-dimethyltetracosyl 2-methylprop-2-enoate
CID 178182049

Frequently Asked Questions

What is the IUPAC name of [4-propyl-4-(triethoxymethyl)dodecyl] 2-methylprop-2-enoate?
The IUPAC name of [4-propyl-4-(triethoxymethyl)dodecyl] 2-methylprop-2-enoate (CID 151585402) is [4-propyl-4-(triethoxymethyl)dodecyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-propyl-4-(triethoxymethyl)dodecyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-propyl-4-(triethoxymethyl)dodecyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(CCC)(CCCCCCCC)C(OCC)(OCC)OCC.
What is the InChIKey of [4-propyl-4-(triethoxymethyl)dodecyl] 2-methylprop-2-enoate?
The InChIKey is QHJSAQJHRYIZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O5/c1-8-13-14-15-16-17-20-25(19-9-2,21-18-22-28-24(27)23(6)7)26(29-10-3,30-11-4)31-12-5/h6,8-22H2,1-5,7H3.
What are the key properties of [4-propyl-4-(triethoxymethyl)dodecyl] 2-methylprop-2-enoate?
[4-propyl-4-(triethoxymethyl)dodecyl] 2-methylprop-2-enoate has a molecular weight of 442.68 g/mol, XLogP of 7.19, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-propyl-4-(triethoxymethyl)dodecyl] 2-methylprop-2-enoate is sourced from PubChem (CID 151585402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).