2-[2-(4-methylpent-3-enyl)-1,3-dioxan-2-yl]acetaldehyde

C12H20O3 — CID 14271334

IUPAC2-[2-(4-methylpent-3-enyl)-1,3-dioxan-2-yl]acetaldehyde
SMILESCC(C)=CCCC1(CC=O)OCCCO1
InChIInChI=1S/C12H20O3/c1-11(2)5-3-6-12(7-8-13)14-9-4-10-15-12/h5,8H,3-4,6-7,9-10H2,1-2H3
InChIKeyOEQZYIQITBNULL-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds5

About 2-[2-(4-methylpent-3-enyl)-1,3-dioxan-2-yl]acetaldehyde

2-[2-(4-methylpent-3-enyl)-1,3-dioxan-2-yl]acetaldehyde (PubChem CID 14271334) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-[2-(4-methylpent-3-enyl)-1,3-dioxan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(4-methylpent-3-enyl)-1,3-dioxan-2-yl]acetaldehyde
PubChem CID14271334
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-[2-(4-methylpent-3-enyl)-1,3-dioxan-2-yl]acetaldehyde
SMILESCC(C)=CCCC1(CC=O)OCCCO1
InChIInChI=1S/C12H20O3/c1-11(2)5-3-6-12(7-8-13)14-9-4-10-15-12/h5,8H,3-4,6-7,9-10H2,1-2H3
InChIKeyOEQZYIQITBNULL-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.45
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-(4-methylpent-3-enyl)-1,3-dioxan-2-yl]acetaldehyde?
The IUPAC name of 2-[2-(4-methylpent-3-enyl)-1,3-dioxan-2-yl]acetaldehyde (CID 14271334) is 2-[2-(4-methylpent-3-enyl)-1,3-dioxan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[2-(4-methylpent-3-enyl)-1,3-dioxan-2-yl]acetaldehyde?
The canonical SMILES for 2-[2-(4-methylpent-3-enyl)-1,3-dioxan-2-yl]acetaldehyde is CC(C)=CCCC1(CC=O)OCCCO1.
What is the InChIKey of 2-[2-(4-methylpent-3-enyl)-1,3-dioxan-2-yl]acetaldehyde?
The InChIKey is OEQZYIQITBNULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-11(2)5-3-6-12(7-8-13)14-9-4-10-15-12/h5,8H,3-4,6-7,9-10H2,1-2H3.
What are the key properties of 2-[2-(4-methylpent-3-enyl)-1,3-dioxan-2-yl]acetaldehyde?
2-[2-(4-methylpent-3-enyl)-1,3-dioxan-2-yl]acetaldehyde has a molecular weight of 212.29 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpent-3-enyl)-1,3-dioxan-2-yl]acetaldehyde is sourced from PubChem (CID 14271334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).