7-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylocta-2,4,6-trienal

C15H22O3 — CID 72785155

IUPAC7-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylocta-2,4,6-trienal
SMILESCC(C=O)=CC=CC=C(C)C1OCC(C)(C)CO1
InChIInChI=1S/C15H22O3/c1-12(9-16)7-5-6-8-13(2)14-17-10-15(3,4)11-18-14/h5-9,14H,10-11H2,1-4H3
InChIKeyLRNZJXIWQWABIK-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.03
Rot. Bonds4

About 7-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylocta-2,4,6-trienal

7-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylocta-2,4,6-trienal (PubChem CID 72785155) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 7-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylocta-2,4,6-trienal.

Molecular Properties

Compound Name7-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylocta-2,4,6-trienal
PubChem CID72785155
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name7-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylocta-2,4,6-trienal
SMILESCC(C=O)=CC=CC=C(C)C1OCC(C)(C)CO1
InChIInChI=1S/C15H22O3/c1-12(9-16)7-5-6-8-13(2)14-17-10-15(3,4)11-18-14/h5-9,14H,10-11H2,1-4H3
InChIKeyLRNZJXIWQWABIK-UHFFFAOYSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.03
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 7-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylocta-2,4,6-trienal?
The IUPAC name of 7-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylocta-2,4,6-trienal (CID 72785155) is 7-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylocta-2,4,6-trienal.
What is the SMILES notation for 7-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylocta-2,4,6-trienal?
The canonical SMILES for 7-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylocta-2,4,6-trienal is CC(C=O)=CC=CC=C(C)C1OCC(C)(C)CO1.
What is the InChIKey of 7-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylocta-2,4,6-trienal?
The InChIKey is LRNZJXIWQWABIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-12(9-16)7-5-6-8-13(2)14-17-10-15(3,4)11-18-14/h5-9,14H,10-11H2,1-4H3.
What are the key properties of 7-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylocta-2,4,6-trienal?
7-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylocta-2,4,6-trienal has a molecular weight of 250.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylocta-2,4,6-trienal is sourced from PubChem (CID 72785155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).