3-[tri(prop-2-enoyloxy)methyl]octan-3-yl prop-2-enoate

C21H28O8 — CID 141378337

IUPAC3-[tri(prop-2-enoyloxy)methyl]octan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)(CCCCC)C(OC(=O)C=C)(OC(=O)C=C)OC(=O)C=C
InChIInChI=1S/C21H28O8/c1-7-13-14-15-20(12-6,26-16(22)8-2)21(27-17(23)9-3,28-18(24)10-4)29-19(25)11-5/h8-11H,2-5,7,12-15H2,1,6H3
InChIKeyDJHZAQVSXINQEK-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.29
Rot. Bonds14

About 3-[tri(prop-2-enoyloxy)methyl]octan-3-yl prop-2-enoate

3-[tri(prop-2-enoyloxy)methyl]octan-3-yl prop-2-enoate (PubChem CID 141378337) has the molecular formula C21H28O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-[tri(prop-2-enoyloxy)methyl]octan-3-yl prop-2-enoate.

Molecular Properties

Compound Name3-[tri(prop-2-enoyloxy)methyl]octan-3-yl prop-2-enoate
PubChem CID141378337
Molecular FormulaC21H28O8
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name3-[tri(prop-2-enoyloxy)methyl]octan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)(CCCCC)C(OC(=O)C=C)(OC(=O)C=C)OC(=O)C=C
InChIInChI=1S/C21H28O8/c1-7-13-14-15-20(12-6,26-16(22)8-2)21(27-17(23)9-3,28-18(24)10-4)29-19(25)11-5/h8-11H,2-5,7,12-15H2,1,6H3
InChIKeyDJHZAQVSXINQEK-UHFFFAOYSA-N
XLogP3.29
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate
CID 164546468
7-pentyltridecan-7-yl prop-2-enoate
CID 166072578
3-carbamoylpentadecan-3-yl prop-2-enoate
CID 141278138
sodium 2-methanidylhexadecan-2-yl prop-2-enoate
CID 175848544
4-ethyloctan-4-yl prop-2-enoate
CID 164546411
6-(phosphonooxymethyl)undecan-6-yl prop-2-enoate
CID 151317239
4-prop-2-enoyloxyoctan-4-yl prop-2-enoate
CID 141007070
4-carbamoyloctadecan-4-yl prop-2-enoate
CID 87315191
2-[ethyl(methyl)amino]heptan-2-yl prop-2-enoate
CID 175005833
(1-dodecoxy-1-prop-2-enoyloxytridecyl) prop-2-enoate;hydrate
CID 158117843
(3,5-diethyl-4,4-dihydroxy-5-methylheptan-3-yl) prop-2-enoate
CID 155067802
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132

Frequently Asked Questions

What is the IUPAC name of 3-[tri(prop-2-enoyloxy)methyl]octan-3-yl prop-2-enoate?
The IUPAC name of 3-[tri(prop-2-enoyloxy)methyl]octan-3-yl prop-2-enoate (CID 141378337) is 3-[tri(prop-2-enoyloxy)methyl]octan-3-yl prop-2-enoate.
What is the SMILES notation for 3-[tri(prop-2-enoyloxy)methyl]octan-3-yl prop-2-enoate?
The canonical SMILES for 3-[tri(prop-2-enoyloxy)methyl]octan-3-yl prop-2-enoate is C=CC(=O)OC(CC)(CCCCC)C(OC(=O)C=C)(OC(=O)C=C)OC(=O)C=C.
What is the InChIKey of 3-[tri(prop-2-enoyloxy)methyl]octan-3-yl prop-2-enoate?
The InChIKey is DJHZAQVSXINQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O8/c1-7-13-14-15-20(12-6,26-16(22)8-2)21(27-17(23)9-3,28-18(24)10-4)29-19(25)11-5/h8-11H,2-5,7,12-15H2,1,6H3.
What are the key properties of 3-[tri(prop-2-enoyloxy)methyl]octan-3-yl prop-2-enoate?
3-[tri(prop-2-enoyloxy)methyl]octan-3-yl prop-2-enoate has a molecular weight of 408.45 g/mol, XLogP of 3.29, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tri(prop-2-enoyloxy)methyl]octan-3-yl prop-2-enoate is sourced from PubChem (CID 141378337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).