2,2-dimethyl-4-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)butanal

C12H20O3 — CID 135025674

IUPAC2,2-dimethyl-4-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)butanal
SMILESC=C(C)C1(CCC(C)(C)C=O)OCCO1
InChIInChI=1S/C12H20O3/c1-10(2)12(14-7-8-15-12)6-5-11(3,4)9-13/h9H,1,5-8H2,2-4H3
InChIKeyJJQDKSFMUDLUMK-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds5

About 2,2-dimethyl-4-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)butanal

2,2-dimethyl-4-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)butanal (PubChem CID 135025674) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)butanal.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)butanal
PubChem CID135025674
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2,2-dimethyl-4-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)butanal
SMILESC=C(C)C1(CCC(C)(C)C=O)OCCO1
InChIInChI=1S/C12H20O3/c1-10(2)12(14-7-8-15-12)6-5-11(3,4)9-13/h9H,1,5-8H2,2-4H3
InChIKeyJJQDKSFMUDLUMK-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 2,2-dimethyl-4-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)butanal?
The IUPAC name of 2,2-dimethyl-4-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)butanal (CID 135025674) is 2,2-dimethyl-4-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)butanal.
What is the SMILES notation for 2,2-dimethyl-4-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)butanal?
The canonical SMILES for 2,2-dimethyl-4-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)butanal is C=C(C)C1(CCC(C)(C)C=O)OCCO1.
What is the InChIKey of 2,2-dimethyl-4-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)butanal?
The InChIKey is JJQDKSFMUDLUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-10(2)12(14-7-8-15-12)6-5-11(3,4)9-13/h9H,1,5-8H2,2-4H3.
What are the key properties of 2,2-dimethyl-4-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)butanal?
2,2-dimethyl-4-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)butanal 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 2,2-dimethyl-4-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)butanal is sourced from PubChem (CID 135025674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).