5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde

C17H30O5 — CID 58940394

IUPAC5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
SMILESCCC1(CC)OCC(CCC2OC(CC)(CC)OC2C=O)O1
InChIInChI=1S/C17H30O5/c1-5-16(6-2)19-12-13(20-16)9-10-14-15(11-18)22-17(7-3,8-4)21-14/h11,13-15H,5-10,12H2,1-4H3
InChIKeyRASNLCLWXDTXDB-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.20
Rot. Bonds8

About 5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde

5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 58940394) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is 5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID58940394
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
SMILESCCC1(CC)OCC(CCC2OC(CC)(CC)OC2C=O)O1
InChIInChI=1S/C17H30O5/c1-5-16(6-2)19-12-13(20-16)9-10-14-15(11-18)22-17(7-3,8-4)21-14/h11,13-15H,5-10,12H2,1-4H3
InChIKeyRASNLCLWXDTXDB-UHFFFAOYSA-N
XLogP3.20
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of 5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde (CID 58940394) is 5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for 5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for 5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde is CCC1(CC)OCC(CCC2OC(CC)(CC)OC2C=O)O1.
What is the InChIKey of 5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is RASNLCLWXDTXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-5-16(6-2)19-12-13(20-16)9-10-14-15(11-18)22-17(7-3,8-4)21-14/h11,13-15H,5-10,12H2,1-4H3.
What are the key properties of 5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde?
5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 314.42 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 58940394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).