[2-(3-heptoxy-3-oxoprop-1-en-2-yl)oxiran-2-yl]methyl 2-methylprop-2-enoate

C17H26O5 — CID 141084068

IUPAC[2-(3-heptoxy-3-oxoprop-1-en-2-yl)oxiran-2-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1(C(=C)C(=O)OCCCCCCC)CO1
InChIInChI=1S/C17H26O5/c1-5-6-7-8-9-10-20-16(19)14(4)17(12-22-17)11-21-15(18)13(2)3/h2,4-12H2,1,3H3
InChIKeyZQAHDSNDBBXIPD-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.94
Rot. Bonds11

About [2-(3-heptoxy-3-oxoprop-1-en-2-yl)oxiran-2-yl]methyl 2-methylprop-2-enoate

[2-(3-heptoxy-3-oxoprop-1-en-2-yl)oxiran-2-yl]methyl 2-methylprop-2-enoate (PubChem CID 141084068) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is [2-(3-heptoxy-3-oxoprop-1-en-2-yl)oxiran-2-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(3-heptoxy-3-oxoprop-1-en-2-yl)oxiran-2-yl]methyl 2-methylprop-2-enoate
PubChem CID141084068
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name[2-(3-heptoxy-3-oxoprop-1-en-2-yl)oxiran-2-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1(C(=C)C(=O)OCCCCCCC)CO1
InChIInChI=1S/C17H26O5/c1-5-6-7-8-9-10-20-16(19)14(4)17(12-22-17)11-21-15(18)13(2)3/h2,4-12H2,1,3H3
InChIKeyZQAHDSNDBBXIPD-UHFFFAOYSA-N
XLogP2.94
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[5-Methyl-2-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate
CID 20708510
6-Methylheptyl 2-(oxiran-2-yl)prop-2-enoate
CID 22559425
Butyl prop-2-enoate;dodecyl 2-(oxiran-2-yl)prop-2-enoate;ethyl 2-methylprop-2-enoate
CID 88513032
4-O-(oxiran-2-ylmethyl) 1-O-undecyl 2-methylidenebutanedioate
CID 101646601
1-O-dodecyl 4-O-(oxiran-2-ylmethyl) 2-methylidenebutanedioate
CID 101646602
Ethyl 2-[2-(prop-2-enoxymethyl)oxiran-2-yl]prop-2-enoate
CID 139792171
[2-(3-Ethoxy-3-oxoprop-1-en-2-yl)oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 141059999
[2-[3-Oxo-3-[tri(cyclodecyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 141427653
2-Oxoethenyl 2-methylidene-3,4-dioctoxybutanoate
CID 145795340
1-O-hexyl 4-O-(oxiran-2-ylmethyl) 2-methylidenebutanedioate
CID 154130541
1-O-(2-methoxy-2-methylpropyl) 4-O-octyl 2-methylidenebutanedioate
CID 155255405
1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-octyl 2-methylidenebutanedioate
CID 155255795

Frequently Asked Questions

What is the IUPAC name of [2-(3-heptoxy-3-oxoprop-1-en-2-yl)oxiran-2-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [2-(3-heptoxy-3-oxoprop-1-en-2-yl)oxiran-2-yl]methyl 2-methylprop-2-enoate (CID 141084068) is [2-(3-heptoxy-3-oxoprop-1-en-2-yl)oxiran-2-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [2-(3-heptoxy-3-oxoprop-1-en-2-yl)oxiran-2-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [2-(3-heptoxy-3-oxoprop-1-en-2-yl)oxiran-2-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1(C(=C)C(=O)OCCCCCCC)CO1.
What is the InChIKey of [2-(3-heptoxy-3-oxoprop-1-en-2-yl)oxiran-2-yl]methyl 2-methylprop-2-enoate?
The InChIKey is ZQAHDSNDBBXIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-5-6-7-8-9-10-20-16(19)14(4)17(12-22-17)11-21-15(18)13(2)3/h2,4-12H2,1,3H3.
What are the key properties of [2-(3-heptoxy-3-oxoprop-1-en-2-yl)oxiran-2-yl]methyl 2-methylprop-2-enoate?
[2-(3-heptoxy-3-oxoprop-1-en-2-yl)oxiran-2-yl]methyl 2-methylprop-2-enoate has a molecular weight of 310.39 g/mol, XLogP of 2.94, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-heptoxy-3-oxoprop-1-en-2-yl)oxiran-2-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 141084068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).