2-[2-(3-oxobutyl)-1,3-dioxolan-2-yl]acetaldehyde

C9H14O4 — CID 71390522

IUPAC2-[2-(3-oxobutyl)-1,3-dioxolan-2-yl]acetaldehyde
SMILESCC(=O)CCC1(CC=O)OCCO1
InChIInChI=1S/C9H14O4/c1-8(11)2-3-9(4-5-10)12-6-7-13-9/h5H,2-4,6-7H2,1H3
InChIKeyHNGMEKAPAMEJNP-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.69
Rot. Bonds5

About 2-[2-(3-oxobutyl)-1,3-dioxolan-2-yl]acetaldehyde

2-[2-(3-oxobutyl)-1,3-dioxolan-2-yl]acetaldehyde (PubChem CID 71390522) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-[2-(3-oxobutyl)-1,3-dioxolan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(3-oxobutyl)-1,3-dioxolan-2-yl]acetaldehyde
PubChem CID71390522
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-[2-(3-oxobutyl)-1,3-dioxolan-2-yl]acetaldehyde
SMILESCC(=O)CCC1(CC=O)OCCO1
InChIInChI=1S/C9H14O4/c1-8(11)2-3-9(4-5-10)12-6-7-13-9/h5H,2-4,6-7H2,1H3
InChIKeyHNGMEKAPAMEJNP-UHFFFAOYSA-N
XLogP0.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-oxobutyl)-1,3-dioxolan-2-yl]acetaldehyde?
The IUPAC name of 2-[2-(3-oxobutyl)-1,3-dioxolan-2-yl]acetaldehyde (CID 71390522) is 2-[2-(3-oxobutyl)-1,3-dioxolan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[2-(3-oxobutyl)-1,3-dioxolan-2-yl]acetaldehyde?
The canonical SMILES for 2-[2-(3-oxobutyl)-1,3-dioxolan-2-yl]acetaldehyde is CC(=O)CCC1(CC=O)OCCO1.
What is the InChIKey of 2-[2-(3-oxobutyl)-1,3-dioxolan-2-yl]acetaldehyde?
The InChIKey is HNGMEKAPAMEJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-8(11)2-3-9(4-5-10)12-6-7-13-9/h5H,2-4,6-7H2,1H3.
What are the key properties of 2-[2-(3-oxobutyl)-1,3-dioxolan-2-yl]acetaldehyde?
2-[2-(3-oxobutyl)-1,3-dioxolan-2-yl]acetaldehyde has a molecular weight of 186.21 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-oxobutyl)-1,3-dioxolan-2-yl]acetaldehyde is sourced from PubChem (CID 71390522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).