[6-hydroxy-5,5-bis(hydroxymethyl)-3,7-dioxo-4-prop-2-enoylnona-1,8-dien-4-yl] prop-2-enoate

C17H20O8 — CID 20501597

IUPAC[6-hydroxy-5,5-bis(hydroxymethyl)-3,7-dioxo-4-prop-2-enoylnona-1,8-dien-4-yl] prop-2-enoate
SMILESC=CC(=O)OC(C(=O)C=C)(C(=O)C=C)C(CO)(CO)C(O)C(=O)C=C
InChIInChI=1S/C17H20O8/c1-5-11(20)15(24)16(9-18,10-19)17(12(21)6-2,13(22)7-3)25-14(23)8-4/h5-8,15,18-19,24H,1-4,9-10H2
InChIKeyVVOLGUXWPLYCIJ-UHFFFAOYSA-N
MW352.34 g/mol
LogP-0.95
Rot. Bonds12

About [6-hydroxy-5,5-bis(hydroxymethyl)-3,7-dioxo-4-prop-2-enoylnona-1,8-dien-4-yl] prop-2-enoate

[6-hydroxy-5,5-bis(hydroxymethyl)-3,7-dioxo-4-prop-2-enoylnona-1,8-dien-4-yl] prop-2-enoate (PubChem CID 20501597) has the molecular formula C17H20O8 and a molecular weight of 352.34 g/mol. Its IUPAC name is [6-hydroxy-5,5-bis(hydroxymethyl)-3,7-dioxo-4-prop-2-enoylnona-1,8-dien-4-yl] prop-2-enoate.

Molecular Properties

Compound Name[6-hydroxy-5,5-bis(hydroxymethyl)-3,7-dioxo-4-prop-2-enoylnona-1,8-dien-4-yl] prop-2-enoate
PubChem CID20501597
Molecular FormulaC17H20O8
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Name[6-hydroxy-5,5-bis(hydroxymethyl)-3,7-dioxo-4-prop-2-enoylnona-1,8-dien-4-yl] prop-2-enoate
SMILESC=CC(=O)OC(C(=O)C=C)(C(=O)C=C)C(CO)(CO)C(O)C(=O)C=C
InChIInChI=1S/C17H20O8/c1-5-11(20)15(24)16(9-18,10-19)17(12(21)6-2,13(22)7-3)25-14(23)8-4/h5-8,15,18-19,24H,1-4,9-10H2
InChIKeyVVOLGUXWPLYCIJ-UHFFFAOYSA-N
XLogP-0.95
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-5,5-bis(hydroxymethyl)-3,7-dioxo-4-prop-2-enoylnona-1,8-dien-4-yl] prop-2-enoate?
The IUPAC name of [6-hydroxy-5,5-bis(hydroxymethyl)-3,7-dioxo-4-prop-2-enoylnona-1,8-dien-4-yl] prop-2-enoate (CID 20501597) is [6-hydroxy-5,5-bis(hydroxymethyl)-3,7-dioxo-4-prop-2-enoylnona-1,8-dien-4-yl] prop-2-enoate.
What is the SMILES notation for [6-hydroxy-5,5-bis(hydroxymethyl)-3,7-dioxo-4-prop-2-enoylnona-1,8-dien-4-yl] prop-2-enoate?
The canonical SMILES for [6-hydroxy-5,5-bis(hydroxymethyl)-3,7-dioxo-4-prop-2-enoylnona-1,8-dien-4-yl] prop-2-enoate is C=CC(=O)OC(C(=O)C=C)(C(=O)C=C)C(CO)(CO)C(O)C(=O)C=C.
What is the InChIKey of [6-hydroxy-5,5-bis(hydroxymethyl)-3,7-dioxo-4-prop-2-enoylnona-1,8-dien-4-yl] prop-2-enoate?
The InChIKey is VVOLGUXWPLYCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O8/c1-5-11(20)15(24)16(9-18,10-19)17(12(21)6-2,13(22)7-3)25-14(23)8-4/h5-8,15,18-19,24H,1-4,9-10H2.
What are the key properties of [6-hydroxy-5,5-bis(hydroxymethyl)-3,7-dioxo-4-prop-2-enoylnona-1,8-dien-4-yl] prop-2-enoate?
[6-hydroxy-5,5-bis(hydroxymethyl)-3,7-dioxo-4-prop-2-enoylnona-1,8-dien-4-yl] prop-2-enoate has a molecular weight of 352.34 g/mol, XLogP of -0.95, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-5,5-bis(hydroxymethyl)-3,7-dioxo-4-prop-2-enoylnona-1,8-dien-4-yl] prop-2-enoate is sourced from PubChem (CID 20501597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).