2-(1,4-dioxonaphthalen-2-yl)butanal

C14H12O3 — CID 88613020

IUPAC2-(1,4-dioxonaphthalen-2-yl)butanal
SMILESCCC(C=O)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12O3/c1-2-9(8-15)12-7-13(16)10-5-3-4-6-11(10)14(12)17/h3-9H,2H2,1H3
InChIKeyJQKLBMSLRMAVLE-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.22
Rot. Bonds3

About 2-(1,4-dioxonaphthalen-2-yl)butanal

2-(1,4-dioxonaphthalen-2-yl)butanal (PubChem CID 88613020) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-(1,4-dioxonaphthalen-2-yl)butanal.

Molecular Properties

Compound Name2-(1,4-dioxonaphthalen-2-yl)butanal
PubChem CID88613020
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name2-(1,4-dioxonaphthalen-2-yl)butanal
SMILESCCC(C=O)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12O3/c1-2-9(8-15)12-7-13(16)10-5-3-4-6-11(10)14(12)17/h3-9H,2H2,1H3
InChIKeyJQKLBMSLRMAVLE-UHFFFAOYSA-N
XLogP2.22
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.22
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxonaphthalen-2-yl)butanal?
The IUPAC name of 2-(1,4-dioxonaphthalen-2-yl)butanal (CID 88613020) is 2-(1,4-dioxonaphthalen-2-yl)butanal.
What is the SMILES notation for 2-(1,4-dioxonaphthalen-2-yl)butanal?
The canonical SMILES for 2-(1,4-dioxonaphthalen-2-yl)butanal is CCC(C=O)C1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,4-dioxonaphthalen-2-yl)butanal?
The InChIKey is JQKLBMSLRMAVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c1-2-9(8-15)12-7-13(16)10-5-3-4-6-11(10)14(12)17/h3-9H,2H2,1H3.
What are the key properties of 2-(1,4-dioxonaphthalen-2-yl)butanal?
2-(1,4-dioxonaphthalen-2-yl)butanal has a molecular weight of 228.25 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxonaphthalen-2-yl)butanal is sourced from PubChem (CID 88613020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).