[5-(2-methylprop-2-enoyloxy)-3,6-dioxoocta-1,7-dien-4-yl] 2-methylprop-2-enoate

C16H18O6 — CID 157071416

IUPAC[5-(2-methylprop-2-enoyloxy)-3,6-dioxoocta-1,7-dien-4-yl] 2-methylprop-2-enoate
SMILESC=CC(=O)C(OC(=O)C(=C)C)C(OC(=O)C(=C)C)C(=O)C=C
InChIInChI=1S/C16H18O6/c1-7-11(17)13(21-15(19)9(3)4)14(12(18)8-2)22-16(20)10(5)6/h7-8,13-14H,1-3,5H2,4,6H3
InChIKeyXBBQYNXZCIBJPO-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.47
Rot. Bonds9

About [5-(2-methylprop-2-enoyloxy)-3,6-dioxoocta-1,7-dien-4-yl] 2-methylprop-2-enoate

[5-(2-methylprop-2-enoyloxy)-3,6-dioxoocta-1,7-dien-4-yl] 2-methylprop-2-enoate (PubChem CID 157071416) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is [5-(2-methylprop-2-enoyloxy)-3,6-dioxoocta-1,7-dien-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-(2-methylprop-2-enoyloxy)-3,6-dioxoocta-1,7-dien-4-yl] 2-methylprop-2-enoate
PubChem CID157071416
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name[5-(2-methylprop-2-enoyloxy)-3,6-dioxoocta-1,7-dien-4-yl] 2-methylprop-2-enoate
SMILESC=CC(=O)C(OC(=O)C(=C)C)C(OC(=O)C(=C)C)C(=O)C=C
InChIInChI=1S/C16H18O6/c1-7-11(17)13(21-15(19)9(3)4)14(12(18)8-2)22-16(20)10(5)6/h7-8,13-14H,1-3,5H2,4,6H3
InChIKeyXBBQYNXZCIBJPO-UHFFFAOYSA-N
XLogP1.47
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-Methylprop-2-enoyloxy)-3-oxopent-4-enyl] 2-methylprop-2-enoate
CID 22184325
5-Methylhex-5-ene-2,4-dione;2-prop-2-enoyloxyethyl 3-oxobutanoate
CID 88688042
[3-Acetyl-4-(4-acetyl-4-acetyloxyhexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-yl] acetate
CID 88729508
2-(4-Methyl-3-oxopent-4-en-2-yl)oxypropyl 2-methylprop-2-enoate
CID 130470169
Ethyl 2-((2-(ethoxycarbonyl)allyl)oxy)pent-4-enoate
CID 137371760
4-[2-(2-Methylprop-2-enoyloxy)-3-oxopent-4-enoxy]-4-oxobutanoic acid
CID 139933244
(5-ethyl-3,6-dioxoocta-1,7-dien-4-yl) (E)-2-methylbut-2-enoate
CID 141377778
Ethane-1,2-diol;[5-(2-methylprop-2-enoyloxy)-3,6-dioxoocta-1,7-dien-4-yl] 2-methylprop-2-enoate
CID 157071415
[5-butanoyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] butanoate
CID 46192637
[(2R,6R)-6-[(2S,6R)-2-(acetyloxymethyl)-5-oxo-2H-pyran-6-yl]-5-oxo-2H-pyran-2-yl]methyl acetate
CID 100993138
[1-(4-Methyl-3-oxopent-4-enoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 157492699
[5-Methyl-3-(2-methylprop-2-enoyl)-3-(2-methylprop-2-enoyloxy)-4-oxohex-5-en-2-yl] 2-methylprop-2-enoate
CID 157757421

Frequently Asked Questions

What is the IUPAC name of [5-(2-methylprop-2-enoyloxy)-3,6-dioxoocta-1,7-dien-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [5-(2-methylprop-2-enoyloxy)-3,6-dioxoocta-1,7-dien-4-yl] 2-methylprop-2-enoate (CID 157071416) is [5-(2-methylprop-2-enoyloxy)-3,6-dioxoocta-1,7-dien-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-(2-methylprop-2-enoyloxy)-3,6-dioxoocta-1,7-dien-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [5-(2-methylprop-2-enoyloxy)-3,6-dioxoocta-1,7-dien-4-yl] 2-methylprop-2-enoate is C=CC(=O)C(OC(=O)C(=C)C)C(OC(=O)C(=C)C)C(=O)C=C.
What is the InChIKey of [5-(2-methylprop-2-enoyloxy)-3,6-dioxoocta-1,7-dien-4-yl] 2-methylprop-2-enoate?
The InChIKey is XBBQYNXZCIBJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-7-11(17)13(21-15(19)9(3)4)14(12(18)8-2)22-16(20)10(5)6/h7-8,13-14H,1-3,5H2,4,6H3.
What are the key properties of [5-(2-methylprop-2-enoyloxy)-3,6-dioxoocta-1,7-dien-4-yl] 2-methylprop-2-enoate?
[5-(2-methylprop-2-enoyloxy)-3,6-dioxoocta-1,7-dien-4-yl] 2-methylprop-2-enoate has a molecular weight of 306.31 g/mol, XLogP of 1.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylprop-2-enoyloxy)-3,6-dioxoocta-1,7-dien-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 157071416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).