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

C11H18O3 — CID 15324222

IUPAC(E)-4-(1,3-dioxolan-2-yl)-4-ethylhex-2-enal
SMILESCCC(/C=C/C=O)(CC)C1OCCO1
InChIInChI=1S/C11H18O3/c1-3-11(4-2,6-5-7-12)10-13-8-9-14-10/h5-7,10H,3-4,8-9H2,1-2H3/b6-5+
InChIKeyQJJCJSPTPJGGQY-AATRIKPKSA-N
MW198.26 g/mol
LogP1.92
Rot. Bonds5

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

(E)-4-(1,3-dioxolan-2-yl)-4-ethylhex-2-enal (PubChem CID 15324222) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (E)-4-(1,3-dioxolan-2-yl)-4-ethylhex-2-enal.

Molecular Properties

Compound Name(E)-4-(1,3-dioxolan-2-yl)-4-ethylhex-2-enal
PubChem CID15324222
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(E)-4-(1,3-dioxolan-2-yl)-4-ethylhex-2-enal
SMILESCCC(/C=C/C=O)(CC)C1OCCO1
InChIInChI=1S/C11H18O3/c1-3-11(4-2,6-5-7-12)10-13-8-9-14-10/h5-7,10H,3-4,8-9H2,1-2H3/b6-5+
InChIKeyQJJCJSPTPJGGQY-AATRIKPKSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.92
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

(E)-4-(1,3-dioxolan-2-yl)-4-methylpent-2-enal
CID 15324219
(E)-4-(1,3-dioxolan-2-yl)-4-methylhex-2-enal
CID 15324220
(E)-4-(1,3-dioxolan-2-yl)-4-ethyloct-2-enal
CID 15324223
(E)-4-[1-(2-Methyl-1,3-dioxolan-2-yl)cyclopropyl]-3-buten-2-one
CID 22042477
4-[1-(2-Methyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
CID 53716016
4-(1,3-Dioxolan-2-ylmethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one
CID 102160511
(E,4R)-4-(1,3-dioxolan-2-yl)-4-methylhex-2-enal
CID 102426659
(E,4S)-4-(1,3-dioxolan-2-yl)-4-methylhex-2-enal
CID 102426660
(E,4R)-4-(1,3-dioxolan-2-yl)-4-ethyloct-2-enal
CID 102426663
(E,4S)-4-(1,3-dioxolan-2-yl)-4-ethyloct-2-enal
CID 102426664

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-dioxolan-2-yl)-4-ethylhex-2-enal?
The IUPAC name of (E)-4-(1,3-dioxolan-2-yl)-4-ethylhex-2-enal (CID 15324222) is (E)-4-(1,3-dioxolan-2-yl)-4-ethylhex-2-enal.
What is the SMILES notation for (E)-4-(1,3-dioxolan-2-yl)-4-ethylhex-2-enal?
The canonical SMILES for (E)-4-(1,3-dioxolan-2-yl)-4-ethylhex-2-enal is CCC(/C=C/C=O)(CC)C1OCCO1.
What is the InChIKey of (E)-4-(1,3-dioxolan-2-yl)-4-ethylhex-2-enal?
The InChIKey is QJJCJSPTPJGGQY-AATRIKPKSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-11(4-2,6-5-7-12)10-13-8-9-14-10/h5-7,10H,3-4,8-9H2,1-2H3/b6-5+.
What are the key properties of (E)-4-(1,3-dioxolan-2-yl)-4-ethylhex-2-enal?
(E)-4-(1,3-dioxolan-2-yl)-4-ethylhex-2-enal has a molecular weight of 198.26 g/mol, XLogP of 1.92, 5 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-ethylhex-2-enal is sourced from PubChem (CID 15324222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).