non-1-ene-3,4-dione

C9H14O2 — CID 57016936

IUPACnon-1-ene-3,4-dione
SMILESC=CC(=O)C(=O)CCCCC
InChIInChI=1S/C9H14O2/c1-3-5-6-7-9(11)8(10)4-2/h4H,2-3,5-7H2,1H3
InChIKeyKDBWROXJDPAEMW-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.89
Rot. Bonds6

About non-1-ene-3,4-dione

non-1-ene-3,4-dione (PubChem CID 57016936) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is non-1-ene-3,4-dione.

Molecular Properties

Compound Namenon-1-ene-3,4-dione
PubChem CID57016936
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namenon-1-ene-3,4-dione
SMILESC=CC(=O)C(=O)CCCCC
InChIInChI=1S/C9H14O2/c1-3-5-6-7-9(11)8(10)4-2/h4H,2-3,5-7H2,1H3
InChIKeyKDBWROXJDPAEMW-UHFFFAOYSA-N
XLogP1.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
nonadec-1-en-3-one
CID 3326465
tritriacont-1-en-3-one
CID 153436316
3-ethylideneoct-1-ene
CID 91511297
prop-2-enoic acid;undecan-6-one
CID 122573755
zinc;nonanoate;prop-2-enoate
CID 161232725
copper(1+);octadecanoate;prop-2-enoate
CID 22987501
magnesium;octadecanoate;prop-2-enoate
CID 22987518
2-methyloct-1-en-3-one
CID 12585814
ethenyl 2-oxohexadecanoate
CID 57088883
hexadec-4-ene-6,7-dione
CID 3416010

Frequently Asked Questions

What is the IUPAC name of non-1-ene-3,4-dione?
The IUPAC name of non-1-ene-3,4-dione (CID 57016936) is non-1-ene-3,4-dione.
What is the SMILES notation for non-1-ene-3,4-dione?
The canonical SMILES for non-1-ene-3,4-dione is C=CC(=O)C(=O)CCCCC.
What is the InChIKey of non-1-ene-3,4-dione?
The InChIKey is KDBWROXJDPAEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-5-6-7-9(11)8(10)4-2/h4H,2-3,5-7H2,1H3.
What are the key properties of non-1-ene-3,4-dione?
non-1-ene-3,4-dione has a molecular weight of 154.21 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for non-1-ene-3,4-dione is sourced from PubChem (CID 57016936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).