1-(1,4-dioxonaphthalen-2-yl)cyclohexane-1-carbaldehyde

C17H16O3 — CID 172838755

IUPAC1-(1,4-dioxonaphthalen-2-yl)cyclohexane-1-carbaldehyde
SMILESO=CC1(C2=CC(=O)c3ccccc3C2=O)CCCCC1
InChIInChI=1S/C17H16O3/c18-11-17(8-4-1-5-9-17)14-10-15(19)12-6-2-3-7-13(12)16(14)20/h2-3,6-7,10-11H,1,4-5,8-9H2
InChIKeyWMYAOVCGFGUTOM-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.14
Rot. Bonds2

About 1-(1,4-dioxonaphthalen-2-yl)cyclohexane-1-carbaldehyde

1-(1,4-dioxonaphthalen-2-yl)cyclohexane-1-carbaldehyde (PubChem CID 172838755) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-(1,4-dioxonaphthalen-2-yl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-(1,4-dioxonaphthalen-2-yl)cyclohexane-1-carbaldehyde
PubChem CID172838755
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name1-(1,4-dioxonaphthalen-2-yl)cyclohexane-1-carbaldehyde
SMILESO=CC1(C2=CC(=O)c3ccccc3C2=O)CCCCC1
InChIInChI=1S/C17H16O3/c18-11-17(8-4-1-5-9-17)14-10-15(19)12-6-2-3-7-13(12)16(14)20/h2-3,6-7,10-11H,1,4-5,8-9H2
InChIKeyWMYAOVCGFGUTOM-UHFFFAOYSA-N
XLogP3.14
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.14
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 1-(1,4-dioxonaphthalen-2-yl)cyclohexane-1-carbaldehyde?
The IUPAC name of 1-(1,4-dioxonaphthalen-2-yl)cyclohexane-1-carbaldehyde (CID 172838755) is 1-(1,4-dioxonaphthalen-2-yl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-(1,4-dioxonaphthalen-2-yl)cyclohexane-1-carbaldehyde?
The canonical SMILES for 1-(1,4-dioxonaphthalen-2-yl)cyclohexane-1-carbaldehyde is O=CC1(C2=CC(=O)c3ccccc3C2=O)CCCCC1.
What is the InChIKey of 1-(1,4-dioxonaphthalen-2-yl)cyclohexane-1-carbaldehyde?
The InChIKey is WMYAOVCGFGUTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c18-11-17(8-4-1-5-9-17)14-10-15(19)12-6-2-3-7-13(12)16(14)20/h2-3,6-7,10-11H,1,4-5,8-9H2.
What are the key properties of 1-(1,4-dioxonaphthalen-2-yl)cyclohexane-1-carbaldehyde?
1-(1,4-dioxonaphthalen-2-yl)cyclohexane-1-carbaldehyde has a molecular weight of 268.31 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxonaphthalen-2-yl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 172838755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).