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

C12H18O3 — CID 10976729

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

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

(2E,6E)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhepta-2,6-dienal (PubChem CID 10976729) 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)-2,6-dimethylhepta-2,6-dienal.

Molecular Properties

Compound Name(2E,6E)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhepta-2,6-dienal
PubChem CID10976729
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(2E,6E)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhepta-2,6-dienal
SMILESC/C(C=O)=C\CC/C(C)=C/C1OCCO1
InChIInChI=1S/C12H18O3/c1-10(4-3-5-11(2)9-13)8-12-14-6-7-15-12/h5,8-9,12H,3-4,6-7H2,1-2H3/b10-8+,11-5+
InChIKeyGRTVDEPHZKRKEN-BSJVZVMRSA-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

Citracetal
CID 1615097
2-(2,6-Dimethylhepta-1,5-dienyl)-1,3-dioxolane
CID 47922
2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-2H-furan-5-one
CID 155548228
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-Propylhept-2-enedial 7-ethylene acetal
CID 129814225
(e)-Dimethoxycitral
CID 129864184
(z)-Dimethoxycitral
CID 129864188
(E)-6-(1,3-dioxolan-2-yl)hept-5-en-2-one
CID 134986148
(E)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-2-enal
CID 10943137
7,9-Dimethyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
CID 11105945

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhepta-2,6-dienal?
The IUPAC name of (2E,6E)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhepta-2,6-dienal (CID 10976729) is (2E,6E)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhepta-2,6-dienal.
What is the SMILES notation for (2E,6E)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhepta-2,6-dienal?
The canonical SMILES for (2E,6E)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhepta-2,6-dienal is C/C(C=O)=C\CC/C(C)=C/C1OCCO1.
What is the InChIKey of (2E,6E)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhepta-2,6-dienal?
The InChIKey is GRTVDEPHZKRKEN-BSJVZVMRSA-N. The full InChI is InChI=1S/C12H18O3/c1-10(4-3-5-11(2)9-13)8-12-14-6-7-15-12/h5,8-9,12H,3-4,6-7H2,1-2H3/b10-8+,11-5+.
What are the key properties of (2E,6E)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhepta-2,6-dienal?
(2E,6E)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhepta-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)-2,6-dimethylhepta-2,6-dienal is sourced from PubChem (CID 10976729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).