nona-1,8-dien-3-one

C9H14O — CID 14488231

IUPACnona-1,8-dien-3-one
SMILESC=CCCCCC(=O)C=C
InChIInChI=1S/C9H14O/c1-3-5-6-7-8-9(10)4-2/h3-4H,1-2,5-8H2
InChIKeyAOOMMRGUYCDOKA-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.49
Rot. Bonds6

About nona-1,8-dien-3-one

nona-1,8-dien-3-one (PubChem CID 14488231) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is nona-1,8-dien-3-one.

Molecular Properties

Compound Namenona-1,8-dien-3-one
PubChem CID14488231
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Namenona-1,8-dien-3-one
SMILESC=CCCCCC(=O)C=C
InChIInChI=1S/C9H14O/c1-3-5-6-7-8-9(10)4-2/h3-4H,1-2,5-8H2
InChIKeyAOOMMRGUYCDOKA-UHFFFAOYSA-N
XLogP2.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of nona-1,8-dien-3-one?
The IUPAC name of nona-1,8-dien-3-one (CID 14488231) is nona-1,8-dien-3-one.
What is the SMILES notation for nona-1,8-dien-3-one?
The canonical SMILES for nona-1,8-dien-3-one is C=CCCCCC(=O)C=C.
What is the InChIKey of nona-1,8-dien-3-one?
The InChIKey is AOOMMRGUYCDOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-3-5-6-7-8-9(10)4-2/h3-4H,1-2,5-8H2.
What are the key properties of nona-1,8-dien-3-one?
nona-1,8-dien-3-one has a molecular weight of 138.21 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for nona-1,8-dien-3-one is sourced from PubChem (CID 14488231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).