3-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)propanal

C12H20O3 — CID 11009255

IUPAC3-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)propanal
SMILESC=CCC1(CCC=O)COC(C)(C)OC1
InChIInChI=1S/C12H20O3/c1-4-6-12(7-5-8-13)9-14-11(2,3)15-10-12/h4,8H,1,5-7,9-10H2,2-3H3
InChIKeyRKSRNXIZEQZAEV-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds5

About 3-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)propanal

3-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)propanal (PubChem CID 11009255) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)propanal.

Molecular Properties

Compound Name3-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)propanal
PubChem CID11009255
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)propanal
SMILESC=CCC1(CCC=O)COC(C)(C)OC1
InChIInChI=1S/C12H20O3/c1-4-6-12(7-5-8-13)9-14-11(2,3)15-10-12/h4,8H,1,5-7,9-10H2,2-3H3
InChIKeyRKSRNXIZEQZAEV-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.31
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 3-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)propanal?
The IUPAC name of 3-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)propanal (CID 11009255) is 3-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)propanal.
What is the SMILES notation for 3-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)propanal?
The canonical SMILES for 3-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)propanal is C=CCC1(CCC=O)COC(C)(C)OC1.
What is the InChIKey of 3-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)propanal?
The InChIKey is RKSRNXIZEQZAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-6-12(7-5-8-13)9-14-11(2,3)15-10-12/h4,8H,1,5-7,9-10H2,2-3H3.
What are the key properties of 3-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)propanal?
3-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)propanal has a molecular weight of 212.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)propanal is sourced from PubChem (CID 11009255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).