(5E,7Z)-9-methylidene-4H-1,3-dioxonine-5-carbaldehyde

C9H10O3 — CID 88890678

IUPAC(5E,7Z)-9-methylidene-4H-1,3-dioxonine-5-carbaldehyde
SMILESC=C1/C=C\C=C(\C=O)COCO1
InChIInChI=1S/C9H10O3/c1-8-3-2-4-9(5-10)6-11-7-12-8/h2-5H,1,6-7H2/b3-2-,9-4-
InChIKeyAWBNRJRNVPGRNJ-UARZHTBLSA-N
MW166.18 g/mol
LogP1.19
Rot. Bonds1

About (5E,7Z)-9-methylidene-4H-1,3-dioxonine-5-carbaldehyde

(5E,7Z)-9-methylidene-4H-1,3-dioxonine-5-carbaldehyde (PubChem CID 88890678) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is (5E,7Z)-9-methylidene-4H-1,3-dioxonine-5-carbaldehyde.

Molecular Properties

Compound Name(5E,7Z)-9-methylidene-4H-1,3-dioxonine-5-carbaldehyde
PubChem CID88890678
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name(5E,7Z)-9-methylidene-4H-1,3-dioxonine-5-carbaldehyde
SMILESC=C1/C=C\C=C(\C=O)COCO1
InChIInChI=1S/C9H10O3/c1-8-3-2-4-9(5-10)6-11-7-12-8/h2-5H,1,6-7H2/b3-2-,9-4-
InChIKeyAWBNRJRNVPGRNJ-UARZHTBLSA-N
XLogP1.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,7Z)-9-methylidene-4H-1,3-dioxonine-5-carbaldehyde?
The IUPAC name of (5E,7Z)-9-methylidene-4H-1,3-dioxonine-5-carbaldehyde (CID 88890678) is (5E,7Z)-9-methylidene-4H-1,3-dioxonine-5-carbaldehyde.
What is the SMILES notation for (5E,7Z)-9-methylidene-4H-1,3-dioxonine-5-carbaldehyde?
The canonical SMILES for (5E,7Z)-9-methylidene-4H-1,3-dioxonine-5-carbaldehyde is C=C1/C=C\C=C(\C=O)COCO1.
What is the InChIKey of (5E,7Z)-9-methylidene-4H-1,3-dioxonine-5-carbaldehyde?
The InChIKey is AWBNRJRNVPGRNJ-UARZHTBLSA-N. The full InChI is InChI=1S/C9H10O3/c1-8-3-2-4-9(5-10)6-11-7-12-8/h2-5H,1,6-7H2/b3-2-,9-4-.
What are the key properties of (5E,7Z)-9-methylidene-4H-1,3-dioxonine-5-carbaldehyde?
(5E,7Z)-9-methylidene-4H-1,3-dioxonine-5-carbaldehyde has a molecular weight of 166.18 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7Z)-9-methylidene-4H-1,3-dioxonine-5-carbaldehyde is sourced from PubChem (CID 88890678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).