9-(3,6-dioxocyclohexa-1,4-dien-1-yl)nonanal

C15H20O3 — CID 14907556

IUPAC9-(3,6-dioxocyclohexa-1,4-dien-1-yl)nonanal
SMILESO=CCCCCCCCCC1=CC(=O)C=CC1=O
InChIInChI=1S/C15H20O3/c16-11-7-5-3-1-2-4-6-8-13-12-14(17)9-10-15(13)18/h9-12H,1-8H2
InChIKeySDQOJLFHGJABDW-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.94
Rot. Bonds9

About 9-(3,6-dioxocyclohexa-1,4-dien-1-yl)nonanal

9-(3,6-dioxocyclohexa-1,4-dien-1-yl)nonanal (PubChem CID 14907556) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 9-(3,6-dioxocyclohexa-1,4-dien-1-yl)nonanal.

Molecular Properties

Compound Name9-(3,6-dioxocyclohexa-1,4-dien-1-yl)nonanal
PubChem CID14907556
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name9-(3,6-dioxocyclohexa-1,4-dien-1-yl)nonanal
SMILESO=CCCCCCCCCC1=CC(=O)C=CC1=O
InChIInChI=1S/C15H20O3/c16-11-7-5-3-1-2-4-6-8-13-12-14(17)9-10-15(13)18/h9-12H,1-8H2
InChIKeySDQOJLFHGJABDW-UHFFFAOYSA-N
XLogP2.94
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3,6-dioxocyclohexa-1,4-dien-1-yl)nonanal?
The IUPAC name of 9-(3,6-dioxocyclohexa-1,4-dien-1-yl)nonanal (CID 14907556) is 9-(3,6-dioxocyclohexa-1,4-dien-1-yl)nonanal.
What is the SMILES notation for 9-(3,6-dioxocyclohexa-1,4-dien-1-yl)nonanal?
The canonical SMILES for 9-(3,6-dioxocyclohexa-1,4-dien-1-yl)nonanal is O=CCCCCCCCCC1=CC(=O)C=CC1=O.
What is the InChIKey of 9-(3,6-dioxocyclohexa-1,4-dien-1-yl)nonanal?
The InChIKey is SDQOJLFHGJABDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c16-11-7-5-3-1-2-4-6-8-13-12-14(17)9-10-15(13)18/h9-12H,1-8H2.
What are the key properties of 9-(3,6-dioxocyclohexa-1,4-dien-1-yl)nonanal?
9-(3,6-dioxocyclohexa-1,4-dien-1-yl)nonanal has a molecular weight of 248.32 g/mol, XLogP of 2.94, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,6-dioxocyclohexa-1,4-dien-1-yl)nonanal is sourced from PubChem (CID 14907556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).