2,2-bis(prop-2-enoyloxymethyl)butoxymethyl 2-methylidene-4-(prop-2-enoyloxymethyl)hexanoate

C24H34O9 — CID 155665786

IUPAC2,2-bis(prop-2-enoyloxymethyl)butoxymethyl 2-methylidene-4-(prop-2-enoyloxymethyl)hexanoate
SMILESC=CC(=O)OCC(CC)CC(=C)C(=O)OCOCC(CC)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C24H34O9/c1-7-19(13-30-20(25)8-2)12-18(6)23(28)33-17-29-14-24(11-5,15-31-21(26)9-3)16-32-22(27)10-4/h8-10,19H,2-4,6-7,11-17H2,1,5H3
InChIKeyTVODDEAFKCHANF-UHFFFAOYSA-N
MW466.53 g/mol
LogP3.06
Rot. Bonds18

About 2,2-bis(prop-2-enoyloxymethyl)butoxymethyl 2-methylidene-4-(prop-2-enoyloxymethyl)hexanoate

2,2-bis(prop-2-enoyloxymethyl)butoxymethyl 2-methylidene-4-(prop-2-enoyloxymethyl)hexanoate (PubChem CID 155665786) has the molecular formula C24H34O9 and a molecular weight of 466.53 g/mol. Its IUPAC name is 2,2-bis(prop-2-enoyloxymethyl)butoxymethyl 2-methylidene-4-(prop-2-enoyloxymethyl)hexanoate.

Molecular Properties

Compound Name2,2-bis(prop-2-enoyloxymethyl)butoxymethyl 2-methylidene-4-(prop-2-enoyloxymethyl)hexanoate
PubChem CID155665786
Molecular FormulaC24H34O9
Molecular Weight466.53 g/mol
Exact Mass466.22
IUPAC Name2,2-bis(prop-2-enoyloxymethyl)butoxymethyl 2-methylidene-4-(prop-2-enoyloxymethyl)hexanoate
SMILESC=CC(=O)OCC(CC)CC(=C)C(=O)OCOCC(CC)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C24H34O9/c1-7-19(13-30-20(25)8-2)12-18(6)23(28)33-17-29-14-24(11-5,15-31-21(26)9-3)16-32-22(27)10-4/h8-10,19H,2-4,6-7,11-17H2,1,5H3
InChIKeyTVODDEAFKCHANF-UHFFFAOYSA-N
XLogP3.06
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

[2-(methoxymethyl)-2-(prop-2-enoyloxymethoxymethyl)butoxy]methyl prop-2-enoate
CID 129178860
[2-[[2-(methoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 146342682
[2-(phenoxymethoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate
CID 20746570
[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] prop-2-enoate;[2-[[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] prop-2-enoate;[2-(hydroxymethyl)-2-[[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 159277614
bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate
CID 170682315
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 161238542
2,2-bis(prop-2-enoyloxymethyl)butyl 2,2-dimethyl-3-prop-2-enoyloxypropanoate
CID 90842874
2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate
CID 166944180
2-[2-(2-hydroxypropoxymethyl)-2-(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate
CID 122419849
2-[2-[2-[2-[2-[2-[2,2-bis[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 173016029
2-[2-[2-[1-(1-buta-1,3-dien-2-yloxypropan-2-yloxy)propan-2-yloxymethyl]-2-[1-(1-prop-2-enoyloxypropan-2-yloxy)propan-2-yloxymethyl]butoxy]propoxy]propyl prop-2-enoate
CID 89311902
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butoxymethyl 2-methylidene-4-(prop-2-enoyloxymethyl)hexanoate?
The IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butoxymethyl 2-methylidene-4-(prop-2-enoyloxymethyl)hexanoate (CID 155665786) is 2,2-bis(prop-2-enoyloxymethyl)butoxymethyl 2-methylidene-4-(prop-2-enoyloxymethyl)hexanoate.
What is the SMILES notation for 2,2-bis(prop-2-enoyloxymethyl)butoxymethyl 2-methylidene-4-(prop-2-enoyloxymethyl)hexanoate?
The canonical SMILES for 2,2-bis(prop-2-enoyloxymethyl)butoxymethyl 2-methylidene-4-(prop-2-enoyloxymethyl)hexanoate is C=CC(=O)OCC(CC)CC(=C)C(=O)OCOCC(CC)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of 2,2-bis(prop-2-enoyloxymethyl)butoxymethyl 2-methylidene-4-(prop-2-enoyloxymethyl)hexanoate?
The InChIKey is TVODDEAFKCHANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O9/c1-7-19(13-30-20(25)8-2)12-18(6)23(28)33-17-29-14-24(11-5,15-31-21(26)9-3)16-32-22(27)10-4/h8-10,19H,2-4,6-7,11-17H2,1,5H3.
What are the key properties of 2,2-bis(prop-2-enoyloxymethyl)butoxymethyl 2-methylidene-4-(prop-2-enoyloxymethyl)hexanoate?
2,2-bis(prop-2-enoyloxymethyl)butoxymethyl 2-methylidene-4-(prop-2-enoyloxymethyl)hexanoate has a molecular weight of 466.53 g/mol, XLogP of 3.06, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enoyloxymethyl)butoxymethyl 2-methylidene-4-(prop-2-enoyloxymethyl)hexanoate is sourced from PubChem (CID 155665786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).