3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)propanal

C11H16O3 — CID 56929968

IUPAC3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)propanal
SMILESO=CCCC1=CCCCC12OCCO2
InChIInChI=1S/C11H16O3/c12-7-3-5-10-4-1-2-6-11(10)13-8-9-14-11/h4,7H,1-3,5-6,8-9H2
InChIKeyOSTJGUORLHTJCC-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.82
Rot. Bonds3

About 3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)propanal

3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)propanal (PubChem CID 56929968) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)propanal.

Molecular Properties

Compound Name3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)propanal
PubChem CID56929968
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)propanal
SMILESO=CCCC1=CCCCC12OCCO2
InChIInChI=1S/C11H16O3/c12-7-3-5-10-4-1-2-6-11(10)13-8-9-14-11/h4,7H,1-3,5-6,8-9H2
InChIKeyOSTJGUORLHTJCC-UHFFFAOYSA-N
XLogP1.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7,8-Dimethyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde
CID 130025959
3-(8-Methyl-1,4-dioxaspiro[4.4]non-8-en-9-yl)propanal
CID 86297050
(Z)-4-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhept-4-enal
CID 145047316
Ethane;7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde
CID 145170727
(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde
CID 10965149
1,4-Dioxaspiro[4.5]dec-6-ene-6-carbaldehyde
CID 15311813
1,4-Dioxaspiro[4.4]non-6-ene-7-carbaldehyde
CID 57347026
8-(Prop-2-en-1-yl)-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde
CID 71372532
9-Ethyl-1,4-dioxaspiro[4.4]non-8-ene-8-carbaldehyde
CID 85585673
7-Ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde
CID 145170728

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)propanal?
The IUPAC name of 3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)propanal (CID 56929968) is 3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)propanal.
What is the SMILES notation for 3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)propanal?
The canonical SMILES for 3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)propanal is O=CCCC1=CCCCC12OCCO2.
What is the InChIKey of 3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)propanal?
The InChIKey is OSTJGUORLHTJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c12-7-3-5-10-4-1-2-6-11(10)13-8-9-14-11/h4,7H,1-3,5-6,8-9H2.
What are the key properties of 3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)propanal?
3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)propanal has a molecular weight of 196.25 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)propanal is sourced from PubChem (CID 56929968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).