2-[3-(2,4,4-trimethylpentan-2-yloxycarbonyloxy)dioxetan-3-yl]oxyethyl prop-2-enoate

C16H26O8 — CID 54512081

IUPAC2-[3-(2,4,4-trimethylpentan-2-yloxycarbonyloxy)dioxetan-3-yl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCOC1(OC(=O)OC(C)(C)CC(C)(C)C)COO1
InChIInChI=1S/C16H26O8/c1-7-12(17)19-8-9-20-16(11-21-24-16)23-13(18)22-15(5,6)10-14(2,3)4/h7H,1,8-11H2,2-6H3
InChIKeyYJVJLXNQVJJHEH-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.72
Rot. Bonds8

About 2-[3-(2,4,4-trimethylpentan-2-yloxycarbonyloxy)dioxetan-3-yl]oxyethyl prop-2-enoate

2-[3-(2,4,4-trimethylpentan-2-yloxycarbonyloxy)dioxetan-3-yl]oxyethyl prop-2-enoate (PubChem CID 54512081) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[3-(2,4,4-trimethylpentan-2-yloxycarbonyloxy)dioxetan-3-yl]oxyethyl prop-2-enoate.

Molecular Properties

Compound Name2-[3-(2,4,4-trimethylpentan-2-yloxycarbonyloxy)dioxetan-3-yl]oxyethyl prop-2-enoate
PubChem CID54512081
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name2-[3-(2,4,4-trimethylpentan-2-yloxycarbonyloxy)dioxetan-3-yl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCOC1(OC(=O)OC(C)(C)CC(C)(C)C)COO1
InChIInChI=1S/C16H26O8/c1-7-12(17)19-8-9-20-16(11-21-24-16)23-13(18)22-15(5,6)10-14(2,3)4/h7H,1,8-11H2,2-6H3
InChIKeyYJVJLXNQVJJHEH-UHFFFAOYSA-N
XLogP2.72
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.72
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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-[3-(2,4,4-trimethylpentan-2-yloxycarbonyloxy)dioxetan-3-yl]oxyethyl prop-2-enoate with MolForge

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Related Compounds

tert-butyl (3-prop-2-enoxydioxetan-3-yl) carbonate
CID 54096496
3,3-difluorobutyl prop-2-enoate
CID 139844098
(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
2-[bis(2-prop-2-enoyloxyethoxy)phosphoryloxy]ethyl prop-2-enoate
CID 13205776
2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate
CID 134267929
2-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)-3-(2-prop-2-enoyloxyethoxymethyl)butoxy]ethoxy]ethyl prop-2-enoate
CID 176764617
(2-tert-butyl-2,4,4-trimethylpentyl) prop-2-enoate
CID 88560431
[3-(1-adamantyl)-3-methylbutyl] prop-2-enoate
CID 174626200
2-(2-methyl-2-prop-2-enoyloxypropanoyl)oxyethyl 2-methyl-2-prop-2-enoyloxypropanoate
CID 141069270
3-(trimethyl-λ4-sulfanyl)propyl prop-2-enoate
CID 150380231
bis(2-prop-2-enoyloxyethyl) phosphate
CID 22226175

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4,4-trimethylpentan-2-yloxycarbonyloxy)dioxetan-3-yl]oxyethyl prop-2-enoate?
The IUPAC name of 2-[3-(2,4,4-trimethylpentan-2-yloxycarbonyloxy)dioxetan-3-yl]oxyethyl prop-2-enoate (CID 54512081) is 2-[3-(2,4,4-trimethylpentan-2-yloxycarbonyloxy)dioxetan-3-yl]oxyethyl prop-2-enoate.
What is the SMILES notation for 2-[3-(2,4,4-trimethylpentan-2-yloxycarbonyloxy)dioxetan-3-yl]oxyethyl prop-2-enoate?
The canonical SMILES for 2-[3-(2,4,4-trimethylpentan-2-yloxycarbonyloxy)dioxetan-3-yl]oxyethyl prop-2-enoate is C=CC(=O)OCCOC1(OC(=O)OC(C)(C)CC(C)(C)C)COO1.
What is the InChIKey of 2-[3-(2,4,4-trimethylpentan-2-yloxycarbonyloxy)dioxetan-3-yl]oxyethyl prop-2-enoate?
The InChIKey is YJVJLXNQVJJHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O8/c1-7-12(17)19-8-9-20-16(11-21-24-16)23-13(18)22-15(5,6)10-14(2,3)4/h7H,1,8-11H2,2-6H3.
What are the key properties of 2-[3-(2,4,4-trimethylpentan-2-yloxycarbonyloxy)dioxetan-3-yl]oxyethyl prop-2-enoate?
2-[3-(2,4,4-trimethylpentan-2-yloxycarbonyloxy)dioxetan-3-yl]oxyethyl prop-2-enoate has a molecular weight of 346.38 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4,4-trimethylpentan-2-yloxycarbonyloxy)dioxetan-3-yl]oxyethyl prop-2-enoate is sourced from PubChem (CID 54512081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).