(2E,6E)-7-(1,3-dioxolan-2-yl)-3-methylocta-2,6-dienal

C12H18O3 — CID 10584572

IUPAC(2E,6E)-7-(1,3-dioxolan-2-yl)-3-methylocta-2,6-dienal
SMILESC/C(=C\C=O)CC/C=C(\C)C1OCCO1
InChIInChI=1S/C12H18O3/c1-10(6-7-13)4-3-5-11(2)12-14-8-9-15-12/h5-7,12H,3-4,8-9H2,1-2H3/b10-6+,11-5+
InChIKeyWZQATOHLZLTQPX-NVOKHFLUSA-N
MW210.27 g/mol
LogP2.23
Rot. Bonds5

About (2E,6E)-7-(1,3-dioxolan-2-yl)-3-methylocta-2,6-dienal

(2E,6E)-7-(1,3-dioxolan-2-yl)-3-methylocta-2,6-dienal (PubChem CID 10584572) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (2E,6E)-7-(1,3-dioxolan-2-yl)-3-methylocta-2,6-dienal.

Molecular Properties

Compound Name(2E,6E)-7-(1,3-dioxolan-2-yl)-3-methylocta-2,6-dienal
PubChem CID10584572
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(2E,6E)-7-(1,3-dioxolan-2-yl)-3-methylocta-2,6-dienal
SMILESC/C(=C\C=O)CC/C=C(\C)C1OCCO1
InChIInChI=1S/C12H18O3/c1-10(6-7-13)4-3-5-11(2)12-14-8-9-15-12/h5-7,12H,3-4,8-9H2,1-2H3/b10-6+,11-5+
InChIKeyWZQATOHLZLTQPX-NVOKHFLUSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.23
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Geranial propylene glycol acetal
CID 5338463
Citracetal
CID 1615097
1,3-Dioxolane, 2-(2,6-dimethyl-1,5-heptadienyl)-4-methyl-
CID 61519
2-(2,6-Dimethylhepta-1,5-dienyl)-1,3-dioxolane
CID 47922
1,3-Dioxolane, 2-(2,6-dimethyl-1,5-heptadien-1-yl)-4,5-dimethyl-
CID 5980986
2-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-4,5-dimethyl-1,3-dioxolane
CID 5356479
2-(2,6-Dimethyl-1,5-heptadienyl)-1,3-dioxolane
CID 1615096
(E)-3-(2-methyl-1,3-dioxolan-2-yl)but-2-enal
CID 14286432
methyl (2Z,6Z)-9-(1,3-dioxolan-2-yl)-3,7-dimethylnona-2,6-dienoate
CID 52920533
2-[(1E)-8-methylnona-1,7-dienyl]-1,3-dioxolane
CID 101541351
2-Propylhept-2-enedial 7-ethylene acetal
CID 129814225
(e)-Dimethoxycitral
CID 129864184

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-7-(1,3-dioxolan-2-yl)-3-methylocta-2,6-dienal?
The IUPAC name of (2E,6E)-7-(1,3-dioxolan-2-yl)-3-methylocta-2,6-dienal (CID 10584572) is (2E,6E)-7-(1,3-dioxolan-2-yl)-3-methylocta-2,6-dienal.
What is the SMILES notation for (2E,6E)-7-(1,3-dioxolan-2-yl)-3-methylocta-2,6-dienal?
The canonical SMILES for (2E,6E)-7-(1,3-dioxolan-2-yl)-3-methylocta-2,6-dienal is C/C(=C\C=O)CC/C=C(\C)C1OCCO1.
What is the InChIKey of (2E,6E)-7-(1,3-dioxolan-2-yl)-3-methylocta-2,6-dienal?
The InChIKey is WZQATOHLZLTQPX-NVOKHFLUSA-N. The full InChI is InChI=1S/C12H18O3/c1-10(6-7-13)4-3-5-11(2)12-14-8-9-15-12/h5-7,12H,3-4,8-9H2,1-2H3/b10-6+,11-5+.
What are the key properties of (2E,6E)-7-(1,3-dioxolan-2-yl)-3-methylocta-2,6-dienal?
(2E,6E)-7-(1,3-dioxolan-2-yl)-3-methylocta-2,6-dienal has a molecular weight of 210.27 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-7-(1,3-dioxolan-2-yl)-3-methylocta-2,6-dienal is sourced from PubChem (CID 10584572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).