nona-1,8-diene-4,6-dione

C9H12O2 — CID 88861984

IUPACnona-1,8-diene-4,6-dione
SMILESC=CCC(=O)CC(=O)CC=C
InChIInChI=1S/C9H12O2/c1-3-5-8(10)7-9(11)6-4-2/h3-4H,1-2,5-7H2
InChIKeyHTKFVMCRQHNABC-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.67
Rot. Bonds6

About nona-1,8-diene-4,6-dione

nona-1,8-diene-4,6-dione (PubChem CID 88861984) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is nona-1,8-diene-4,6-dione.

Molecular Properties

Compound Namenona-1,8-diene-4,6-dione
PubChem CID88861984
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Namenona-1,8-diene-4,6-dione
SMILESC=CCC(=O)CC(=O)CC=C
InChIInChI=1S/C9H12O2/c1-3-5-8(10)7-9(11)6-4-2/h3-4H,1-2,5-7H2
InChIKeyHTKFVMCRQHNABC-UHFFFAOYSA-N
XLogP1.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of nona-1,8-diene-4,6-dione?
The IUPAC name of nona-1,8-diene-4,6-dione (CID 88861984) is nona-1,8-diene-4,6-dione.
What is the SMILES notation for nona-1,8-diene-4,6-dione?
The canonical SMILES for nona-1,8-diene-4,6-dione is C=CCC(=O)CC(=O)CC=C.
What is the InChIKey of nona-1,8-diene-4,6-dione?
The InChIKey is HTKFVMCRQHNABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-5-8(10)7-9(11)6-4-2/h3-4H,1-2,5-7H2.
What are the key properties of nona-1,8-diene-4,6-dione?
nona-1,8-diene-4,6-dione has a molecular weight of 152.19 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nona-1,8-diene-4,6-dione is sourced from PubChem (CID 88861984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).