4-hept-1-enyl-1,3-dioxane-2-carbaldehyde

C12H20O3 — CID 174828003

IUPAC4-hept-1-enyl-1,3-dioxane-2-carbaldehyde
SMILESCCCCCC=CC1CCOC(C=O)O1
InChIInChI=1S/C12H20O3/c1-2-3-4-5-6-7-11-8-9-14-12(10-13)15-11/h6-7,10-12H,2-5,8-9H2,1H3
InChIKeyUUKUBSOLYOGIBA-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds6

About 4-hept-1-enyl-1,3-dioxane-2-carbaldehyde

4-hept-1-enyl-1,3-dioxane-2-carbaldehyde (PubChem CID 174828003) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-hept-1-enyl-1,3-dioxane-2-carbaldehyde.

Molecular Properties

Compound Name4-hept-1-enyl-1,3-dioxane-2-carbaldehyde
PubChem CID174828003
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name4-hept-1-enyl-1,3-dioxane-2-carbaldehyde
SMILESCCCCCC=CC1CCOC(C=O)O1
InChIInChI=1S/C12H20O3/c1-2-3-4-5-6-7-11-8-9-14-12(10-13)15-11/h6-7,10-12H,2-5,8-9H2,1H3
InChIKeyUUKUBSOLYOGIBA-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.45
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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Related Compounds

(4S)-2,2-dimethyl-4-[(E)-pent-1-enyl]-1,3-dioxan-5-one
CID 11769471
1-(6-methoxy-3,6-dihydro-2H-pyran-2-yl)propan-1-one
CID 12279456
1-[(2R,6R)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]propan-1-one
CID 12279457
(2R,6R)-6-(1-ethoxyethoxy)-3,6-dihydro-2H-pyran-2-carbaldehyde
CID 11816482
CID 101032615
CID 101032615

Frequently Asked Questions

What is the IUPAC name of 4-hept-1-enyl-1,3-dioxane-2-carbaldehyde?
The IUPAC name of 4-hept-1-enyl-1,3-dioxane-2-carbaldehyde (CID 174828003) is 4-hept-1-enyl-1,3-dioxane-2-carbaldehyde.
What is the SMILES notation for 4-hept-1-enyl-1,3-dioxane-2-carbaldehyde?
The canonical SMILES for 4-hept-1-enyl-1,3-dioxane-2-carbaldehyde is CCCCCC=CC1CCOC(C=O)O1.
What is the InChIKey of 4-hept-1-enyl-1,3-dioxane-2-carbaldehyde?
The InChIKey is UUKUBSOLYOGIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-3-4-5-6-7-11-8-9-14-12(10-13)15-11/h6-7,10-12H,2-5,8-9H2,1H3.
What are the key properties of 4-hept-1-enyl-1,3-dioxane-2-carbaldehyde?
4-hept-1-enyl-1,3-dioxane-2-carbaldehyde has a molecular weight of 212.29 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hept-1-enyl-1,3-dioxane-2-carbaldehyde is sourced from PubChem (CID 174828003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).