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

C8H12O3 — CID 10630747

IUPAC(E)-4-(1,3-dioxolan-2-yl)-2-methylbut-2-enal
SMILESC/C(C=O)=C\CC1OCCO1
InChIInChI=1S/C8H12O3/c1-7(6-9)2-3-8-10-4-5-11-8/h2,6,8H,3-5H2,1H3/b7-2+
InChIKeyMJWIMIYGLVWCID-FARCUNLSSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds3

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

(E)-4-(1,3-dioxolan-2-yl)-2-methylbut-2-enal (PubChem CID 10630747) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (E)-4-(1,3-dioxolan-2-yl)-2-methylbut-2-enal.

Molecular Properties

Compound Name(E)-4-(1,3-dioxolan-2-yl)-2-methylbut-2-enal
PubChem CID10630747
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(E)-4-(1,3-dioxolan-2-yl)-2-methylbut-2-enal
SMILESC/C(C=O)=C\CC1OCCO1
InChIInChI=1S/C8H12O3/c1-7(6-9)2-3-8-10-4-5-11-8/h2,6,8H,3-5H2,1H3/b7-2+
InChIKeyMJWIMIYGLVWCID-FARCUNLSSA-N
XLogP0.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.89
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)but-2-enal
CID 11367047
(E)-5,5-diethoxy-2-methylpent-2-enal
CID 15374332
(E)-2-methyl-5,5-di(propan-2-yloxy)pent-2-enal
CID 44521255
4-(1,3-Dioxolan-2-yl)-2-butenal
CID 72819411
(E)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-2-enal
CID 10943137
(E)-4-(1,3-dioxolan-2-yl)-4-methylpent-2-enal
CID 15324219
2-Methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-2-enal
CID 71414103
(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal
CID 89090403
(E)-4-(1,3-dioxan-2-yl)-2-methylbut-2-enal
CID 129254277
(2E)-4-(1,3-dioxolan-2-yl)-2-ethenylpenta-2,4-dienal;ethane;propane
CID 141829130
(2Z)-3-(1,3-dioxolan-2-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienal
CID 144931318
acetaldehyde;2-methyl-1,3-dioxolane;(E)-pent-2-enal;propanal;hydrochloride
CID 161274493

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-dioxolan-2-yl)-2-methylbut-2-enal?
The IUPAC name of (E)-4-(1,3-dioxolan-2-yl)-2-methylbut-2-enal (CID 10630747) is (E)-4-(1,3-dioxolan-2-yl)-2-methylbut-2-enal.
What is the SMILES notation for (E)-4-(1,3-dioxolan-2-yl)-2-methylbut-2-enal?
The canonical SMILES for (E)-4-(1,3-dioxolan-2-yl)-2-methylbut-2-enal is C/C(C=O)=C\CC1OCCO1.
What is the InChIKey of (E)-4-(1,3-dioxolan-2-yl)-2-methylbut-2-enal?
The InChIKey is MJWIMIYGLVWCID-FARCUNLSSA-N. The full InChI is InChI=1S/C8H12O3/c1-7(6-9)2-3-8-10-4-5-11-8/h2,6,8H,3-5H2,1H3/b7-2+.
What are the key properties of (E)-4-(1,3-dioxolan-2-yl)-2-methylbut-2-enal?
(E)-4-(1,3-dioxolan-2-yl)-2-methylbut-2-enal has a molecular weight of 156.18 g/mol, XLogP of 0.89, 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)-2-methylbut-2-enal is sourced from PubChem (CID 10630747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).