(4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxane-4-carbaldehyde

C13H20O3 — CID 10489339

IUPAC(4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxane-4-carbaldehyde
SMILESC=CCC1(CC=C)C[C@@H](C=O)OC(C)(C)O1
InChIInChI=1S/C13H20O3/c1-5-7-13(8-6-2)9-11(10-14)15-12(3,4)16-13/h5-6,10-11H,1-2,7-9H2,3-4H3/t11-/m0/s1
InChIKeyLAPJGSXUNVODJI-NSHDSACASA-N
MW224.30 g/mol
LogP2.62
Rot. Bonds5

About (4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxane-4-carbaldehyde

(4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxane-4-carbaldehyde (PubChem CID 10489339) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxane-4-carbaldehyde.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxane-4-carbaldehyde
PubChem CID10489339
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxane-4-carbaldehyde
SMILESC=CCC1(CC=C)C[C@@H](C=O)OC(C)(C)O1
InChIInChI=1S/C13H20O3/c1-5-7-13(8-6-2)9-11(10-14)15-12(3,4)16-13/h5-6,10-11H,1-2,7-9H2,3-4H3/t11-/m0/s1
InChIKeyLAPJGSXUNVODJI-NSHDSACASA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxane-4-carbaldehyde?
The IUPAC name of (4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxane-4-carbaldehyde (CID 10489339) is (4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxane-4-carbaldehyde.
What is the SMILES notation for (4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxane-4-carbaldehyde?
The canonical SMILES for (4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxane-4-carbaldehyde is C=CCC1(CC=C)C[C@@H](C=O)OC(C)(C)O1.
What is the InChIKey of (4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxane-4-carbaldehyde?
The InChIKey is LAPJGSXUNVODJI-NSHDSACASA-N. The full InChI is InChI=1S/C13H20O3/c1-5-7-13(8-6-2)9-11(10-14)15-12(3,4)16-13/h5-6,10-11H,1-2,7-9H2,3-4H3/t11-/m0/s1.
What are the key properties of (4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxane-4-carbaldehyde?
(4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxane-4-carbaldehyde has a molecular weight of 224.30 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxane-4-carbaldehyde is sourced from PubChem (CID 10489339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).