2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enal

C9H14O3 — CID 89008866

IUPAC2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enal
SMILESC=CCC(C=O)C1(C)OCCO1
InChIInChI=1S/C9H14O3/c1-3-4-8(7-10)9(2)11-5-6-12-9/h3,7-8H,1,4-6H2,2H3
InChIKeyYLXCIWTXFHPVLF-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.14
Rot. Bonds4

About 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enal

2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enal (PubChem CID 89008866) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enal.

Molecular Properties

Compound Name2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enal
PubChem CID89008866
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enal
SMILESC=CCC(C=O)C1(C)OCCO1
InChIInChI=1S/C9H14O3/c1-3-4-8(7-10)9(2)11-5-6-12-9/h3,7-8H,1,4-6H2,2H3
InChIKeyYLXCIWTXFHPVLF-UHFFFAOYSA-N
XLogP1.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enal?
The IUPAC name of 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enal (CID 89008866) is 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enal.
What is the SMILES notation for 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enal?
The canonical SMILES for 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enal is C=CCC(C=O)C1(C)OCCO1.
What is the InChIKey of 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enal?
The InChIKey is YLXCIWTXFHPVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-4-8(7-10)9(2)11-5-6-12-9/h3,7-8H,1,4-6H2,2H3.
What are the key properties of 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enal?
2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enal has a molecular weight of 170.21 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enal is sourced from PubChem (CID 89008866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).