6-methylidene-5-nonanoylcyclohexa-2,4-dien-1-one

C16H22O2 — CID 138982206

IUPAC6-methylidene-5-nonanoylcyclohexa-2,4-dien-1-one
SMILESC=C1C(=O)C=CC=C1C(=O)CCCCCCCC
InChIInChI=1S/C16H22O2/c1-3-4-5-6-7-8-11-16(18)14-10-9-12-15(17)13(14)2/h9-10,12H,2-8,11H2,1H3
InChIKeyISQGLXOREFNQQU-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.93
Rot. Bonds8

About 6-methylidene-5-nonanoylcyclohexa-2,4-dien-1-one

6-methylidene-5-nonanoylcyclohexa-2,4-dien-1-one (PubChem CID 138982206) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 6-methylidene-5-nonanoylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-methylidene-5-nonanoylcyclohexa-2,4-dien-1-one
PubChem CID138982206
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name6-methylidene-5-nonanoylcyclohexa-2,4-dien-1-one
SMILESC=C1C(=O)C=CC=C1C(=O)CCCCCCCC
InChIInChI=1S/C16H22O2/c1-3-4-5-6-7-8-11-16(18)14-10-9-12-15(17)13(14)2/h9-10,12H,2-8,11H2,1H3
InChIKeyISQGLXOREFNQQU-UHFFFAOYSA-N
XLogP3.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Acetylcyclohexene
CID 13612
2-Cyclohexen-1-one, 2-pentyl-
CID 12454225
1,4-Naphthalenedione, 5,8-dihydro-6-(4-methyl-3-pentenyl)-
CID 10060286
Decylplastoquinone
CID 5158539
2-Cyclopentadecen-1-one, 3-methyl-
CID 54272351
Ethanone, 1-(trimethylcyclododecatrienyl)-
CID 6441798
Cyto8D3
CID 2729615
2-Cyclohexen-1-one, 3-((1E)-3-oxo-1-buten-1-yl)-
CID 11182797
2-Undecylcyclohexa-2,5-diene-1,4-dione
CID 85829246
4-Oxo-beta-apo-13-Carotenone
CID 15406689
Falconensone B
CID 10780283
3-Methyl-2-cyclopentadecenone
CID 10977455

Frequently Asked Questions

What is the IUPAC name of 6-methylidene-5-nonanoylcyclohexa-2,4-dien-1-one?
The IUPAC name of 6-methylidene-5-nonanoylcyclohexa-2,4-dien-1-one (CID 138982206) is 6-methylidene-5-nonanoylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-methylidene-5-nonanoylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-methylidene-5-nonanoylcyclohexa-2,4-dien-1-one is C=C1C(=O)C=CC=C1C(=O)CCCCCCCC.
What is the InChIKey of 6-methylidene-5-nonanoylcyclohexa-2,4-dien-1-one?
The InChIKey is ISQGLXOREFNQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-3-4-5-6-7-8-11-16(18)14-10-9-12-15(17)13(14)2/h9-10,12H,2-8,11H2,1H3.
What are the key properties of 6-methylidene-5-nonanoylcyclohexa-2,4-dien-1-one?
6-methylidene-5-nonanoylcyclohexa-2,4-dien-1-one has a molecular weight of 246.35 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-5-nonanoylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 138982206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).