(E)-2-[(E)-(3-methyl-1,4-dioxan-2-ylidene)methyl]pent-2-enal

C11H16O3 — CID 122535950

IUPAC(E)-2-[(E)-(3-methyl-1,4-dioxan-2-ylidene)methyl]pent-2-enal
SMILESCC/C=C(C=O)\C=C1\OCCOC1C
InChIInChI=1S/C11H16O3/c1-3-4-10(8-12)7-11-9(2)13-5-6-14-11/h4,7-9H,3,5-6H2,1-2H3/b10-4+,11-7+
InChIKeyAAMRPMMYPYUUMX-ATTFBSEUSA-N
MW196.25 g/mol
LogP1.84
Rot. Bonds3

About (E)-2-[(E)-(3-methyl-1,4-dioxan-2-ylidene)methyl]pent-2-enal

(E)-2-[(E)-(3-methyl-1,4-dioxan-2-ylidene)methyl]pent-2-enal (PubChem CID 122535950) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (E)-2-[(E)-(3-methyl-1,4-dioxan-2-ylidene)methyl]pent-2-enal.

Molecular Properties

Compound Name(E)-2-[(E)-(3-methyl-1,4-dioxan-2-ylidene)methyl]pent-2-enal
PubChem CID122535950
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(E)-2-[(E)-(3-methyl-1,4-dioxan-2-ylidene)methyl]pent-2-enal
SMILESCC/C=C(C=O)\C=C1\OCCOC1C
InChIInChI=1S/C11H16O3/c1-3-4-10(8-12)7-11-9(2)13-5-6-14-11/h4,7-9H,3,5-6H2,1-2H3/b10-4+,11-7+
InChIKeyAAMRPMMYPYUUMX-ATTFBSEUSA-N
XLogP1.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.84
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)-2-[(E)-(3-methyl-1,4-dioxan-2-ylidene)methyl]pent-2-enal?
The IUPAC name of (E)-2-[(E)-(3-methyl-1,4-dioxan-2-ylidene)methyl]pent-2-enal (CID 122535950) is (E)-2-[(E)-(3-methyl-1,4-dioxan-2-ylidene)methyl]pent-2-enal.
What is the SMILES notation for (E)-2-[(E)-(3-methyl-1,4-dioxan-2-ylidene)methyl]pent-2-enal?
The canonical SMILES for (E)-2-[(E)-(3-methyl-1,4-dioxan-2-ylidene)methyl]pent-2-enal is CC/C=C(C=O)\C=C1\OCCOC1C.
What is the InChIKey of (E)-2-[(E)-(3-methyl-1,4-dioxan-2-ylidene)methyl]pent-2-enal?
The InChIKey is AAMRPMMYPYUUMX-ATTFBSEUSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-4-10(8-12)7-11-9(2)13-5-6-14-11/h4,7-9H,3,5-6H2,1-2H3/b10-4+,11-7+.
What are the key properties of (E)-2-[(E)-(3-methyl-1,4-dioxan-2-ylidene)methyl]pent-2-enal?
(E)-2-[(E)-(3-methyl-1,4-dioxan-2-ylidene)methyl]pent-2-enal has a molecular weight of 196.25 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(E)-(3-methyl-1,4-dioxan-2-ylidene)methyl]pent-2-enal is sourced from PubChem (CID 122535950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).