2-(1,3-dioxolan-2-ylmethyl)butanal

C8H14O3 — CID 14780807

IUPAC2-(1,3-dioxolan-2-ylmethyl)butanal
SMILESCCC(C=O)CC1OCCO1
InChIInChI=1S/C8H14O3/c1-2-7(6-9)5-8-10-3-4-11-8/h6-8H,2-5H2,1H3
InChIKeyDZAIGYUMWUQEMD-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.97
Rot. Bonds4

About 2-(1,3-dioxolan-2-ylmethyl)butanal

2-(1,3-dioxolan-2-ylmethyl)butanal (PubChem CID 14780807) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-(1,3-dioxolan-2-ylmethyl)butanal.

Molecular Properties

Compound Name2-(1,3-dioxolan-2-ylmethyl)butanal
PubChem CID14780807
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name2-(1,3-dioxolan-2-ylmethyl)butanal
SMILESCCC(C=O)CC1OCCO1
InChIInChI=1S/C8H14O3/c1-2-7(6-9)5-8-10-3-4-11-8/h6-8H,2-5H2,1H3
InChIKeyDZAIGYUMWUQEMD-UHFFFAOYSA-N
XLogP0.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1,3-dioxolan-2-ylmethyl)butanal?
The IUPAC name of 2-(1,3-dioxolan-2-ylmethyl)butanal (CID 14780807) is 2-(1,3-dioxolan-2-ylmethyl)butanal.
What is the SMILES notation for 2-(1,3-dioxolan-2-ylmethyl)butanal?
The canonical SMILES for 2-(1,3-dioxolan-2-ylmethyl)butanal is CCC(C=O)CC1OCCO1.
What is the InChIKey of 2-(1,3-dioxolan-2-ylmethyl)butanal?
The InChIKey is DZAIGYUMWUQEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-2-7(6-9)5-8-10-3-4-11-8/h6-8H,2-5H2,1H3.
What are the key properties of 2-(1,3-dioxolan-2-ylmethyl)butanal?
2-(1,3-dioxolan-2-ylmethyl)butanal has a molecular weight of 158.20 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxolan-2-ylmethyl)butanal is sourced from PubChem (CID 14780807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).