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

C27H42O11 — CID 90141070

IUPAC3-[2-(3-oxobutoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(2-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOCC(COCCCOC(=O)C=C)(COCCC(C)=O)COCC(C)OC(=O)C=C
InChIInChI=1S/C27H42O11/c1-6-24(29)36-14-9-12-32-18-27(20-34-16-11-22(4)28,19-33-13-10-15-37-25(30)7-2)21-35-17-23(5)38-26(31)8-3/h6-8,23H,1-3,9-21H2,4-5H3
InChIKeyMAEPOEZYTJOBIF-UHFFFAOYSA-N
MW542.62 g/mol
LogP2.37
Rot. Bonds25

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

3-[2-(3-oxobutoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(2-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate (PubChem CID 90141070) has the molecular formula C27H42O11 and a molecular weight of 542.62 g/mol. Its IUPAC name is 3-[2-(3-oxobutoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(2-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[2-(3-oxobutoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(2-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate
PubChem CID90141070
Molecular FormulaC27H42O11
Molecular Weight542.62 g/mol
Exact Mass542.27
IUPAC Name3-[2-(3-oxobutoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(2-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOCC(COCCCOC(=O)C=C)(COCCC(C)=O)COCC(C)OC(=O)C=C
InChIInChI=1S/C27H42O11/c1-6-24(29)36-14-9-12-32-18-27(20-34-16-11-22(4)28,19-33-13-10-15-37-25(30)7-2)21-35-17-23(5)38-26(31)8-3/h6-8,23H,1-3,9-21H2,4-5H3
InChIKeyMAEPOEZYTJOBIF-UHFFFAOYSA-N
XLogP2.37
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate
CID 123594906
2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate;2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl prop-2-enoate;2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate;prop-2-enoyloxymethyl prop-2-enoate;3-[2-[2-(3-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propyl prop-2-enoate;3-[2-(3-prop-2-enoyloxypropoxy)ethoxy]propyl prop-2-enoate;2-prop-2-enoyloxypropyl prop-2-enoate;3-prop-2-enoyloxypropyl prop-2-enoate
CID 164994221
3-[2-[2-(3-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propyl prop-2-enoate
CID 151846925
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
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-prop-2-enoyloxybutyl prop-2-enoate;5-prop-2-enoyloxypentyl prop-2-enoate
CID 162239045
3-[2-[[3-[1-[[2-[[3-[[2,2-bis(prop-2-enoyloxymethyl)-3-(3-prop-2-enoyloxypropoxy)propoxy]carbonylamino]phenyl]carbamoyloxy]propoxymethyl-dimethylsilyl]oxymethoxy]propan-2-yloxycarbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]propyl prop-2-enoate
CID 147337141
1-[1-[2,2-dimethyl-3-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl prop-2-enoate
CID 91751167
2-[2-(2-hydroxypropoxymethyl)-2-(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate
CID 122419849
1-acetyloxypropan-2-yl prop-2-enoate
CID 87413306
1-[1-[1-(1-butoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yl prop-2-enoate
CID 21458420

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-oxobutoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(2-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate?
The IUPAC name of 3-[2-(3-oxobutoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(2-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate (CID 90141070) is 3-[2-(3-oxobutoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(2-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate.
What is the SMILES notation for 3-[2-(3-oxobutoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(2-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate?
The canonical SMILES for 3-[2-(3-oxobutoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(2-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate is C=CC(=O)OCCCOCC(COCCCOC(=O)C=C)(COCCC(C)=O)COCC(C)OC(=O)C=C.
What is the InChIKey of 3-[2-(3-oxobutoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(2-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate?
The InChIKey is MAEPOEZYTJOBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O11/c1-6-24(29)36-14-9-12-32-18-27(20-34-16-11-22(4)28,19-33-13-10-15-37-25(30)7-2)21-35-17-23(5)38-26(31)8-3/h6-8,23H,1-3,9-21H2,4-5H3.
What are the key properties of 3-[2-(3-oxobutoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(2-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate?
3-[2-(3-oxobutoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(2-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate has a molecular weight of 542.62 g/mol, XLogP of 2.37, 25 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-oxobutoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(2-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate is sourced from PubChem (CID 90141070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).