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

C7H10O3 — CID 11367047

IUPAC(E)-4-(1,3-dioxolan-2-yl)but-2-enal
SMILESO=C/C=C/CC1OCCO1
InChIInChI=1S/C7H10O3/c8-4-2-1-3-7-9-5-6-10-7/h1-2,4,7H,3,5-6H2/b2-1+
InChIKeyIMGDUFKFDVOOFP-OWOJBTEDSA-N
MW142.15 g/mol
LogP0.50
Rot. Bonds3

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

(E)-4-(1,3-dioxolan-2-yl)but-2-enal (PubChem CID 11367047) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is (E)-4-(1,3-dioxolan-2-yl)but-2-enal.

Molecular Properties

Compound Name(E)-4-(1,3-dioxolan-2-yl)but-2-enal
PubChem CID11367047
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name(E)-4-(1,3-dioxolan-2-yl)but-2-enal
SMILESO=C/C=C/CC1OCCO1
InChIInChI=1S/C7H10O3/c8-4-2-1-3-7-9-5-6-10-7/h1-2,4,7H,3,5-6H2/b2-1+
InChIKeyIMGDUFKFDVOOFP-OWOJBTEDSA-N
XLogP0.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.50
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

(2E)-5,5-diethoxy-2-pentenal
CID 10511392
5,5-Diethoxypent-2-enal
CID 71353644
4-(1,3-Dioxolan-2-yl)-2-butenal
CID 72819411
(Z)-4-(1,2,4-trioxolan-3-yl)but-2-enal
CID 134927750
(2E)-4-(2-methyl-1,3-dioxolan-2-yl)-2-butenal
CID 10351910
(E)-4-(1,3-dioxolan-2-yl)-4-methylpent-2-enal
CID 15324219
4-(2-Methyl-1,3-dioxolan-2-yl)but-2-enal
CID 71345348
(E)-5-(1-ethoxyethoxy)pent-2-enal
CID 87556037
5-(1-Ethoxyethoxy)pent-2-enal
CID 140537543
acetaldehyde;2-methyl-1,3-dioxolane;(E)-pent-2-enal;propanal;hydrochloride
CID 161274493
(E)-4-(1,3-dioxolan-2-yl)-2-methylbut-2-enal
CID 10630747
(E)-4-(1,2,4-trioxolan-3-yl)but-2-enal
CID 11051780

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-dioxolan-2-yl)but-2-enal?
The IUPAC name of (E)-4-(1,3-dioxolan-2-yl)but-2-enal (CID 11367047) is (E)-4-(1,3-dioxolan-2-yl)but-2-enal.
What is the SMILES notation for (E)-4-(1,3-dioxolan-2-yl)but-2-enal?
The canonical SMILES for (E)-4-(1,3-dioxolan-2-yl)but-2-enal is O=C/C=C/CC1OCCO1.
What is the InChIKey of (E)-4-(1,3-dioxolan-2-yl)but-2-enal?
The InChIKey is IMGDUFKFDVOOFP-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H10O3/c8-4-2-1-3-7-9-5-6-10-7/h1-2,4,7H,3,5-6H2/b2-1+.
What are the key properties of (E)-4-(1,3-dioxolan-2-yl)but-2-enal?
(E)-4-(1,3-dioxolan-2-yl)but-2-enal has a molecular weight of 142.15 g/mol, XLogP of 0.50, 3 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)but-2-enal is sourced from PubChem (CID 11367047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).