5-(2-ethyl-1,3-dioxolan-2-yl)hexanal

C11H20O3 — CID 87331335

IUPAC5-(2-ethyl-1,3-dioxolan-2-yl)hexanal
SMILESCCC1(C(C)CCCC=O)OCCO1
InChIInChI=1S/C11H20O3/c1-3-11(13-8-9-14-11)10(2)6-4-5-7-12/h7,10H,3-6,8-9H2,1-2H3
InChIKeyLHLRZRUEUKKUGL-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.14
Rot. Bonds6

About 5-(2-ethyl-1,3-dioxolan-2-yl)hexanal

5-(2-ethyl-1,3-dioxolan-2-yl)hexanal (PubChem CID 87331335) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 5-(2-ethyl-1,3-dioxolan-2-yl)hexanal.

Molecular Properties

Compound Name5-(2-ethyl-1,3-dioxolan-2-yl)hexanal
PubChem CID87331335
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name5-(2-ethyl-1,3-dioxolan-2-yl)hexanal
SMILESCCC1(C(C)CCCC=O)OCCO1
InChIInChI=1S/C11H20O3/c1-3-11(13-8-9-14-11)10(2)6-4-5-7-12/h7,10H,3-6,8-9H2,1-2H3
InChIKeyLHLRZRUEUKKUGL-UHFFFAOYSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethyl-1,3-dioxolan-2-yl)hexanal?
The IUPAC name of 5-(2-ethyl-1,3-dioxolan-2-yl)hexanal (CID 87331335) is 5-(2-ethyl-1,3-dioxolan-2-yl)hexanal.
What is the SMILES notation for 5-(2-ethyl-1,3-dioxolan-2-yl)hexanal?
The canonical SMILES for 5-(2-ethyl-1,3-dioxolan-2-yl)hexanal is CCC1(C(C)CCCC=O)OCCO1.
What is the InChIKey of 5-(2-ethyl-1,3-dioxolan-2-yl)hexanal?
The InChIKey is LHLRZRUEUKKUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-3-11(13-8-9-14-11)10(2)6-4-5-7-12/h7,10H,3-6,8-9H2,1-2H3.
What are the key properties of 5-(2-ethyl-1,3-dioxolan-2-yl)hexanal?
5-(2-ethyl-1,3-dioxolan-2-yl)hexanal has a molecular weight of 200.28 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethyl-1,3-dioxolan-2-yl)hexanal is sourced from PubChem (CID 87331335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).