(E)-4-(1,3-dioxolan-2-yl)-4-ethyloct-2-enal

C13H22O3 — CID 15324223

IUPAC(E)-4-(1,3-dioxolan-2-yl)-4-ethyloct-2-enal
SMILESCCCCC(/C=C/C=O)(CC)C1OCCO1
InChIInChI=1S/C13H22O3/c1-3-5-7-13(4-2,8-6-9-14)12-15-10-11-16-12/h6,8-9,12H,3-5,7,10-11H2,1-2H3/b8-6+
InChIKeyUWPWLCWLAMARAD-SOFGYWHQSA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds7

About (E)-4-(1,3-dioxolan-2-yl)-4-ethyloct-2-enal

(E)-4-(1,3-dioxolan-2-yl)-4-ethyloct-2-enal (PubChem CID 15324223) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (E)-4-(1,3-dioxolan-2-yl)-4-ethyloct-2-enal.

Molecular Properties

Compound Name(E)-4-(1,3-dioxolan-2-yl)-4-ethyloct-2-enal
PubChem CID15324223
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(E)-4-(1,3-dioxolan-2-yl)-4-ethyloct-2-enal
SMILESCCCCC(/C=C/C=O)(CC)C1OCCO1
InChIInChI=1S/C13H22O3/c1-3-5-7-13(4-2,8-6-9-14)12-15-10-11-16-12/h6,8-9,12H,3-5,7,10-11H2,1-2H3/b8-6+
InChIKeyUWPWLCWLAMARAD-SOFGYWHQSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.70
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'}

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Related Compounds

4-[2-(2-Methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one
CID 139249586
(E)-4-(1,3-dioxolan-2-yl)-4-methylhex-2-enal
CID 15324220
(E)-4-(1,3-dioxolan-2-yl)-4-ethylhex-2-enal
CID 15324222
(E)-3-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enal
CID 20719972
(2E,4E)-5-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)penta-2,4-dienal
CID 20719982
(E)-3-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]prop-2-enal
CID 140430485
(2E,4E)-5-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]penta-2,4-dienal
CID 140430497
(E)-6-[2-(2-methylbutan-2-yl)-1,3-dioxolan-2-yl]hex-3-en-2-one
CID 144179765
(E)-3-[(6R)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]prop-2-enal
CID 10656057
(E,6R)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-enal
CID 14108719
(E)-3-[1-(1,3-dioxolan-2-yl)cyclohexyl]prop-2-enal
CID 15324224
(E,6S)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-enal
CID 101654234

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-dioxolan-2-yl)-4-ethyloct-2-enal?
The IUPAC name of (E)-4-(1,3-dioxolan-2-yl)-4-ethyloct-2-enal (CID 15324223) is (E)-4-(1,3-dioxolan-2-yl)-4-ethyloct-2-enal.
What is the SMILES notation for (E)-4-(1,3-dioxolan-2-yl)-4-ethyloct-2-enal?
The canonical SMILES for (E)-4-(1,3-dioxolan-2-yl)-4-ethyloct-2-enal is CCCCC(/C=C/C=O)(CC)C1OCCO1.
What is the InChIKey of (E)-4-(1,3-dioxolan-2-yl)-4-ethyloct-2-enal?
The InChIKey is UWPWLCWLAMARAD-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-5-7-13(4-2,8-6-9-14)12-15-10-11-16-12/h6,8-9,12H,3-5,7,10-11H2,1-2H3/b8-6+.
What are the key properties of (E)-4-(1,3-dioxolan-2-yl)-4-ethyloct-2-enal?
(E)-4-(1,3-dioxolan-2-yl)-4-ethyloct-2-enal has a molecular weight of 226.32 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,3-dioxolan-2-yl)-4-ethyloct-2-enal is sourced from PubChem (CID 15324223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).