3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate

C29H44O12 — CID 123594906

IUPAC3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOCC(COCCCOC(=O)C=C)(COCCCOC(=O)C=C)COCCCOC(=O)C=C
InChIInChI=1S/C29H44O12/c1-5-25(30)38-17-9-13-34-21-29(22-35-14-10-18-39-26(31)6-2,23-36-15-11-19-40-27(32)7-3)24-37-16-12-20-41-28(33)8-4/h5-8H,1-4,9-24H2
InChIKeyFUNHKELYLZBPFB-UHFFFAOYSA-N
MW584.66 g/mol
LogP2.52
Rot. Bonds28

About 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate

3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate (PubChem CID 123594906) has the molecular formula C29H44O12 and a molecular weight of 584.66 g/mol. Its IUPAC name is 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate
PubChem CID123594906
Molecular FormulaC29H44O12
Molecular Weight584.66 g/mol
Exact Mass584.28
IUPAC Name3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOCC(COCCCOC(=O)C=C)(COCCCOC(=O)C=C)COCCCOC(=O)C=C
InChIInChI=1S/C29H44O12/c1-5-25(30)38-17-9-13-34-21-29(22-35-14-10-18-39-26(31)6-2,23-36-15-11-19-40-27(32)7-3)24-37-16-12-20-41-28(33)8-4/h5-8H,1-4,9-24H2
InChIKeyFUNHKELYLZBPFB-UHFFFAOYSA-N
XLogP2.52
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-carboxyethoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoic acid
CID 90141069
3-[2-[2-(3-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propyl prop-2-enoate
CID 151846925
2-[3-(2-prop-2-enoyloxyethoxy)-2-[[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]methyl]-2-(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate
CID 59702805
3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 59641461
3-(3-hydroxypropoxy)propyl prop-2-enoate
CID 54397362
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
2-[2-(2-hydroxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)-2-[[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]methyl]propoxy]ethyl prop-2-enoate;bis(2-[3-(2-prop-2-enoyloxyethoxy)-2-[[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]methyl]-2-(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate)
CID 159661893
3-carbamoyloxypropyl prop-2-enoate
CID 58831010
(2,5-dioxopyrrolidin-1-yl) 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoate
CID 89137179
3-[2-(3-oxobutoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(2-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate
CID 90141070
2-[2-[2-[6-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]hexoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 101134249
2-[2-[[2,3-bis(2-prop-2-enoyloxyethoxy)-2-(2-prop-2-enoyloxyethoxymethyl)propoxy]methyl]-3-(2-prop-2-enoyloxyethoxy)-2-(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate
CID 153437131

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate?
The IUPAC name of 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate (CID 123594906) is 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate.
What is the SMILES notation for 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate?
The canonical SMILES for 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate is C=CC(=O)OCCCOCC(COCCCOC(=O)C=C)(COCCCOC(=O)C=C)COCCCOC(=O)C=C.
What is the InChIKey of 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate?
The InChIKey is FUNHKELYLZBPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O12/c1-5-25(30)38-17-9-13-34-21-29(22-35-14-10-18-39-26(31)6-2,23-36-15-11-19-40-27(32)7-3)24-37-16-12-20-41-28(33)8-4/h5-8H,1-4,9-24H2.
What are the key properties of 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate?
3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate has a molecular weight of 584.66 g/mol, XLogP of 2.52, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate is sourced from PubChem (CID 123594906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).