4-(1,4-dioxaspiro[4.4]non-8-en-7-yl)butanal

C11H16O3 — CID 10943413

IUPAC4-(1,4-dioxaspiro[4.4]non-8-en-7-yl)butanal
SMILESO=CCCCC1C=CC2(C1)OCCO2
InChIInChI=1S/C11H16O3/c12-6-2-1-3-10-4-5-11(9-10)13-7-8-14-11/h4-6,10H,1-3,7-9H2
InChIKeyTZBHLQOPFUDWQQ-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.67
Rot. Bonds4

About 4-(1,4-dioxaspiro[4.4]non-8-en-7-yl)butanal

4-(1,4-dioxaspiro[4.4]non-8-en-7-yl)butanal (PubChem CID 10943413) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-(1,4-dioxaspiro[4.4]non-8-en-7-yl)butanal.

Molecular Properties

Compound Name4-(1,4-dioxaspiro[4.4]non-8-en-7-yl)butanal
PubChem CID10943413
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name4-(1,4-dioxaspiro[4.4]non-8-en-7-yl)butanal
SMILESO=CCCCC1C=CC2(C1)OCCO2
InChIInChI=1S/C11H16O3/c12-6-2-1-3-10-4-5-11(9-10)13-7-8-14-11/h4-6,10H,1-3,7-9H2
InChIKeyTZBHLQOPFUDWQQ-UHFFFAOYSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxaspiro[4.4]non-8-en-7-yl)butanal?
The IUPAC name of 4-(1,4-dioxaspiro[4.4]non-8-en-7-yl)butanal (CID 10943413) is 4-(1,4-dioxaspiro[4.4]non-8-en-7-yl)butanal.
What is the SMILES notation for 4-(1,4-dioxaspiro[4.4]non-8-en-7-yl)butanal?
The canonical SMILES for 4-(1,4-dioxaspiro[4.4]non-8-en-7-yl)butanal is O=CCCCC1C=CC2(C1)OCCO2.
What is the InChIKey of 4-(1,4-dioxaspiro[4.4]non-8-en-7-yl)butanal?
The InChIKey is TZBHLQOPFUDWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c12-6-2-1-3-10-4-5-11(9-10)13-7-8-14-11/h4-6,10H,1-3,7-9H2.
What are the key properties of 4-(1,4-dioxaspiro[4.4]non-8-en-7-yl)butanal?
4-(1,4-dioxaspiro[4.4]non-8-en-7-yl)butanal has a molecular weight of 196.25 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxaspiro[4.4]non-8-en-7-yl)butanal is sourced from PubChem (CID 10943413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).