[4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate

C17H20O7 — CID 158214515

IUPAC[4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate
SMILESC=CC(=O)C(O)C(OC(=O)C(=C)C)C(OC(=O)C(=C)C)C(=O)C=C
InChIInChI=1S/C17H20O7/c1-7-11(18)13(20)15(24-17(22)10(5)6)14(12(19)8-2)23-16(21)9(3)4/h7-8,13-15,20H,1-3,5H2,4,6H3
InChIKeyXFUXBJZOCXBCKE-UHFFFAOYSA-N
MW336.34 g/mol
LogP0.83
Rot. Bonds10

About [4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate

[4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate (PubChem CID 158214515) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is [4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate
PubChem CID158214515
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Name[4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate
SMILESC=CC(=O)C(O)C(OC(=O)C(=C)C)C(OC(=O)C(=C)C)C(=O)C=C
InChIInChI=1S/C17H20O7/c1-7-11(18)13(20)15(24-17(22)10(5)6)14(12(19)8-2)23-16(21)9(3)4/h7-8,13-15,20H,1-3,5H2,4,6H3
InChIKeyXFUXBJZOCXBCKE-UHFFFAOYSA-N
XLogP0.83
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,2-Dihydroxy-5-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate
CID 88712972
(2,3-Dihydroxy-4-oxohex-5-enyl) 2-methylprop-2-enoate
CID 138683493
(1,2,3-Trihydroxy-5-methyl-4-oxo-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate
CID 139709315
(1,2,3-Trihydroxy-5-methyl-4-oxohex-5-en-3-yl) prop-2-enoate
CID 139714981
(1,2,3-Trihydroxy-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate
CID 140257956
Prop-2-enoyl 2-hydroxy-5-methyl-4-oxohex-5-enoate
CID 142740913
[2-Hydroxy-5-methyl-3-(2-methylpropoxy)-4-oxohex-5-enyl] prop-2-enoate
CID 154362646
[4,21-Dihydroxy-4-(2-methylprop-2-enoyloxy)-3-oxohenicos-1-en-5-yl] 2-methylprop-2-enoate
CID 155630568
Ethane-1,2-diol;[5-(2-methylprop-2-enoyloxy)-3,6-dioxoocta-1,7-dien-4-yl] 2-methylprop-2-enoate
CID 157071415
[4-Hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate;propane-1,2,3-triol
CID 158214514
2-(2-Prop-2-enoyloxyethoxy)ethyl prop-2-enoate;4,5,6-trihydroxynona-1,8-diene-3,7-dione
CID 159883883
(5,6-Dihydroxy-3-oxohept-1-en-4-yl) prop-2-enoate
CID 174494167

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate (CID 158214515) is [4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate is C=CC(=O)C(O)C(OC(=O)C(=C)C)C(OC(=O)C(=C)C)C(=O)C=C.
What is the InChIKey of [4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate?
The InChIKey is XFUXBJZOCXBCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O7/c1-7-11(18)13(20)15(24-17(22)10(5)6)14(12(19)8-2)23-16(21)9(3)4/h7-8,13-15,20H,1-3,5H2,4,6H3.
What are the key properties of [4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate?
[4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate has a molecular weight of 336.34 g/mol, XLogP of 0.83, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-6-(2-methylprop-2-enoyloxy)-3,7-dioxonona-1,8-dien-5-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 158214515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).