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

C9H14O3 — CID 129254277

IUPAC(E)-4-(1,3-dioxan-2-yl)-2-methylbut-2-enal
SMILESC/C(C=O)=C\CC1OCCCO1
InChIInChI=1S/C9H14O3/c1-8(7-10)3-4-9-11-5-2-6-12-9/h3,7,9H,2,4-6H2,1H3/b8-3+
InChIKeyOEBTYZCKCMXSEL-FPYGCLRLSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds3

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

(E)-4-(1,3-dioxan-2-yl)-2-methylbut-2-enal (PubChem CID 129254277) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (E)-4-(1,3-dioxan-2-yl)-2-methylbut-2-enal.

Molecular Properties

Compound Name(E)-4-(1,3-dioxan-2-yl)-2-methylbut-2-enal
PubChem CID129254277
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(E)-4-(1,3-dioxan-2-yl)-2-methylbut-2-enal
SMILESC/C(C=O)=C\CC1OCCCO1
InChIInChI=1S/C9H14O3/c1-8(7-10)3-4-9-11-5-2-6-12-9/h3,7,9H,2,4-6H2,1H3/b8-3+
InChIKeyOEBTYZCKCMXSEL-FPYGCLRLSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-dioxan-2-yl)-2-methylbut-2-enal?
The IUPAC name of (E)-4-(1,3-dioxan-2-yl)-2-methylbut-2-enal (CID 129254277) is (E)-4-(1,3-dioxan-2-yl)-2-methylbut-2-enal.
What is the SMILES notation for (E)-4-(1,3-dioxan-2-yl)-2-methylbut-2-enal?
The canonical SMILES for (E)-4-(1,3-dioxan-2-yl)-2-methylbut-2-enal is C/C(C=O)=C\CC1OCCCO1.
What is the InChIKey of (E)-4-(1,3-dioxan-2-yl)-2-methylbut-2-enal?
The InChIKey is OEBTYZCKCMXSEL-FPYGCLRLSA-N. The full InChI is InChI=1S/C9H14O3/c1-8(7-10)3-4-9-11-5-2-6-12-9/h3,7,9H,2,4-6H2,1H3/b8-3+.
What are the key properties of (E)-4-(1,3-dioxan-2-yl)-2-methylbut-2-enal?
(E)-4-(1,3-dioxan-2-yl)-2-methylbut-2-enal has a molecular weight of 170.21 g/mol, XLogP of 1.28, 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-dioxan-2-yl)-2-methylbut-2-enal is sourced from PubChem (CID 129254277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).