4-[1,2,2-tris(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate

C30H46O12 — CID 134465338

IUPAC4-[1,2,2-tris(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOC(OCCCCOC(=O)C=C)C(OCCCCOC(=O)C=C)OCCCCOC(=O)C=C
InChIInChI=1S/C30H46O12/c1-5-25(31)35-17-9-13-21-39-29(40-22-14-10-18-36-26(32)6-2)30(41-23-15-11-19-37-27(33)7-3)42-24-16-12-20-38-28(34)8-4/h5-8,29-30H,1-4,9-24H2
InChIKeyDCMBIPLHAUDIRP-UHFFFAOYSA-N
MW598.69 g/mol
LogP3.74
Rot. Bonds29

About 4-[1,2,2-tris(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate

4-[1,2,2-tris(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate (PubChem CID 134465338) has the molecular formula C30H46O12 and a molecular weight of 598.69 g/mol. Its IUPAC name is 4-[1,2,2-tris(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[1,2,2-tris(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate
PubChem CID134465338
Molecular FormulaC30H46O12
Molecular Weight598.69 g/mol
Exact Mass598.30
IUPAC Name4-[1,2,2-tris(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOC(OCCCCOC(=O)C=C)C(OCCCCOC(=O)C=C)OCCCCOC(=O)C=C
InChIInChI=1S/C30H46O12/c1-5-25(31)35-17-9-13-21-39-29(40-22-14-10-18-36-26(32)6-2)30(41-23-15-11-19-37-27(33)7-3)42-24-16-12-20-38-28(34)8-4/h5-8,29-30H,1-4,9-24H2
InChIKeyDCMBIPLHAUDIRP-UHFFFAOYSA-N
XLogP3.74
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.69
LogP ≤ 53.74
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
4-[1-(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate
CID 164930004
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
2-[1-[5-[1-(2-prop-2-enoyloxyethoxy)ethoxy]pentoxy]ethoxy]ethyl prop-2-enoate
CID 140791658
4-(1-cyanoethoxy)butyl prop-2-enoate
CID 141064228
10-hydroxydecyl prop-2-enoate
CID 14715958
4-methoxybutyl prop-2-enoate
CID 22321356
11-hydroxyundecyl prop-2-enoate
CID 54223498
19-hydroxynonadecyl prop-2-enoate
CID 20625688
12-hydroxydodecyl prop-2-enoate
CID 19859974
decyl prop-2-enoate
CID 162172023

Frequently Asked Questions

What is the IUPAC name of 4-[1,2,2-tris(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate?
The IUPAC name of 4-[1,2,2-tris(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate (CID 134465338) is 4-[1,2,2-tris(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate.
What is the SMILES notation for 4-[1,2,2-tris(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate?
The canonical SMILES for 4-[1,2,2-tris(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate is C=CC(=O)OCCCCOC(OCCCCOC(=O)C=C)C(OCCCCOC(=O)C=C)OCCCCOC(=O)C=C.
What is the InChIKey of 4-[1,2,2-tris(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate?
The InChIKey is DCMBIPLHAUDIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O12/c1-5-25(31)35-17-9-13-21-39-29(40-22-14-10-18-36-26(32)6-2)30(41-23-15-11-19-37-27(33)7-3)42-24-16-12-20-38-28(34)8-4/h5-8,29-30H,1-4,9-24H2.
What are the key properties of 4-[1,2,2-tris(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate?
4-[1,2,2-tris(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate has a molecular weight of 598.69 g/mol, XLogP of 3.74, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2,2-tris(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate is sourced from PubChem (CID 134465338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).