[3-ethyl-7-methyl-7-(2-oxobut-3-enyl)-1,5-dioxocan-3-yl]methyl prop-2-enoate

C17H26O5 — CID 20645981

IUPAC[3-ethyl-7-methyl-7-(2-oxobut-3-enyl)-1,5-dioxocan-3-yl]methyl prop-2-enoate
SMILESC=CC(=O)CC1(C)COCC(CC)(COC(=O)C=C)COC1
InChIInChI=1S/C17H26O5/c1-5-14(18)8-16(4)9-20-11-17(7-3,12-21-10-16)13-22-15(19)6-2/h5-6H,1-2,7-13H2,3-4H3
InChIKeyNVGRMDYLKLABHD-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.31
Rot. Bonds7

About [3-ethyl-7-methyl-7-(2-oxobut-3-enyl)-1,5-dioxocan-3-yl]methyl prop-2-enoate

[3-ethyl-7-methyl-7-(2-oxobut-3-enyl)-1,5-dioxocan-3-yl]methyl prop-2-enoate (PubChem CID 20645981) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is [3-ethyl-7-methyl-7-(2-oxobut-3-enyl)-1,5-dioxocan-3-yl]methyl prop-2-enoate.

Molecular Properties

Compound Name[3-ethyl-7-methyl-7-(2-oxobut-3-enyl)-1,5-dioxocan-3-yl]methyl prop-2-enoate
PubChem CID20645981
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name[3-ethyl-7-methyl-7-(2-oxobut-3-enyl)-1,5-dioxocan-3-yl]methyl prop-2-enoate
SMILESC=CC(=O)CC1(C)COCC(CC)(COC(=O)C=C)COC1
InChIInChI=1S/C17H26O5/c1-5-14(18)8-16(4)9-20-11-17(7-3,12-21-10-16)13-22-15(19)6-2/h5-6H,1-2,7-13H2,3-4H3
InChIKeyNVGRMDYLKLABHD-UHFFFAOYSA-N
XLogP2.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-ethyl-7-methyl-7-(2-oxobut-3-enyl)-1,5-dioxocan-3-yl]methyl prop-2-enoate with MolForge

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Related Compounds

4-Prop-2-enoyloxybutyl 2,2-dimethyl-4-oxohex-5-enoate
CID 58319692
[2-Ethyl-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 58664669
[4-Oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 58769642
(2,2-Dimethyl-4-oxohex-5-enyl) prop-2-enoate
CID 58769644
[5-Oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
CID 58900824
3-[2-(4-Oxohex-5-enylperoxymethyl)-2-(3-prop-2-enoyloxypropoxymethyl)butoxy]propyl prop-2-enoate
CID 59372755
1-[2,2-Dimethyl-3-(2-methyl-4-oxohex-5-enoxy)propoxy]propan-2-yl prop-2-enoate
CID 59499819
[2-[[2-(Hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 60034515
[2-(Hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 88553230
2-[2,2-Dimethyl-3-(4-oxohex-5-enoxy)propoxy]ethyl prop-2-enoate
CID 88870433
[2-[(2,2-Dimethyl-4-oxohex-5-enoxy)methyl]-2-(hydroxymethyl)butyl] prop-2-enoate
CID 89325013
(2,2-Dimethyl-4-oxohex-5-enyl) prop-2-enoate;3-oxopent-4-enyl prop-2-enoate
CID 91280021

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-7-methyl-7-(2-oxobut-3-enyl)-1,5-dioxocan-3-yl]methyl prop-2-enoate?
The IUPAC name of [3-ethyl-7-methyl-7-(2-oxobut-3-enyl)-1,5-dioxocan-3-yl]methyl prop-2-enoate (CID 20645981) is [3-ethyl-7-methyl-7-(2-oxobut-3-enyl)-1,5-dioxocan-3-yl]methyl prop-2-enoate.
What is the SMILES notation for [3-ethyl-7-methyl-7-(2-oxobut-3-enyl)-1,5-dioxocan-3-yl]methyl prop-2-enoate?
The canonical SMILES for [3-ethyl-7-methyl-7-(2-oxobut-3-enyl)-1,5-dioxocan-3-yl]methyl prop-2-enoate is C=CC(=O)CC1(C)COCC(CC)(COC(=O)C=C)COC1.
What is the InChIKey of [3-ethyl-7-methyl-7-(2-oxobut-3-enyl)-1,5-dioxocan-3-yl]methyl prop-2-enoate?
The InChIKey is NVGRMDYLKLABHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-5-14(18)8-16(4)9-20-11-17(7-3,12-21-10-16)13-22-15(19)6-2/h5-6H,1-2,7-13H2,3-4H3.
What are the key properties of [3-ethyl-7-methyl-7-(2-oxobut-3-enyl)-1,5-dioxocan-3-yl]methyl prop-2-enoate?
[3-ethyl-7-methyl-7-(2-oxobut-3-enyl)-1,5-dioxocan-3-yl]methyl prop-2-enoate has a molecular weight of 310.39 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-7-methyl-7-(2-oxobut-3-enyl)-1,5-dioxocan-3-yl]methyl prop-2-enoate is sourced from PubChem (CID 20645981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).