3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-2,4-dienal

C11H16O3 — CID 54417966

IUPAC3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-2,4-dienal
SMILESCC(C=CCC1(C)OCCO1)=CC=O
InChIInChI=1S/C11H16O3/c1-10(5-7-12)4-3-6-11(2)13-8-9-14-11/h3-5,7H,6,8-9H2,1-2H3
InChIKeyVYTXUSFKFHUZIA-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.84
Rot. Bonds4

About 3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-2,4-dienal

3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-2,4-dienal (PubChem CID 54417966) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-2,4-dienal.

Molecular Properties

Compound Name3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-2,4-dienal
PubChem CID54417966
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-2,4-dienal
SMILESCC(C=CCC1(C)OCCO1)=CC=O
InChIInChI=1S/C11H16O3/c1-10(5-7-12)4-3-6-11(2)13-8-9-14-11/h3-5,7H,6,8-9H2,1-2H3
InChIKeyVYTXUSFKFHUZIA-UHFFFAOYSA-N
XLogP1.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-2,4-dienal?
The IUPAC name of 3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-2,4-dienal (CID 54417966) is 3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-2,4-dienal.
What is the SMILES notation for 3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-2,4-dienal?
The canonical SMILES for 3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-2,4-dienal is CC(C=CCC1(C)OCCO1)=CC=O.
What is the InChIKey of 3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-2,4-dienal?
The InChIKey is VYTXUSFKFHUZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-10(5-7-12)4-3-6-11(2)13-8-9-14-11/h3-5,7H,6,8-9H2,1-2H3.
What are the key properties of 3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-2,4-dienal?
3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-2,4-dienal has a molecular weight of 196.25 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-2,4-dienal is sourced from PubChem (CID 54417966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).