5-[1-butoxy-3-(3-methoxypentan-3-yloxy)butyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde

C22H42O6 — CID 89372052

IUPAC5-[1-butoxy-3-(3-methoxypentan-3-yloxy)butyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
SMILESCCCCOC(CC(C)OC(CC)(CC)OC)C1OC(CC)(CC)OC1C=O
InChIInChI=1S/C22H42O6/c1-8-13-14-25-18(15-17(6)26-21(9-2,10-3)24-7)20-19(16-23)27-22(11-4,12-5)28-20/h16-20H,8-15H2,1-7H3
InChIKeyPZMVTVRJPZNQMM-UHFFFAOYSA-N
MW402.57 g/mol
LogP4.63
Rot. Bonds15

About 5-[1-butoxy-3-(3-methoxypentan-3-yloxy)butyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde

5-[1-butoxy-3-(3-methoxypentan-3-yloxy)butyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 89372052) has the molecular formula C22H42O6 and a molecular weight of 402.57 g/mol. Its IUPAC name is 5-[1-butoxy-3-(3-methoxypentan-3-yloxy)butyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name5-[1-butoxy-3-(3-methoxypentan-3-yloxy)butyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID89372052
Molecular FormulaC22H42O6
Molecular Weight402.57 g/mol
Exact Mass402.30
IUPAC Name5-[1-butoxy-3-(3-methoxypentan-3-yloxy)butyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
SMILESCCCCOC(CC(C)OC(CC)(CC)OC)C1OC(CC)(CC)OC1C=O
InChIInChI=1S/C22H42O6/c1-8-13-14-25-18(15-17(6)26-21(9-2,10-3)24-7)20-19(16-23)27-22(11-4,12-5)28-20/h16-20H,8-15H2,1-7H3
InChIKeyPZMVTVRJPZNQMM-UHFFFAOYSA-N
XLogP4.63
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-[1-butoxy-3-(3-methoxypentan-3-yloxy)butyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-butoxy-3-(3-methoxypentan-3-yloxy)butyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of 5-[1-butoxy-3-(3-methoxypentan-3-yloxy)butyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde (CID 89372052) is 5-[1-butoxy-3-(3-methoxypentan-3-yloxy)butyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for 5-[1-butoxy-3-(3-methoxypentan-3-yloxy)butyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for 5-[1-butoxy-3-(3-methoxypentan-3-yloxy)butyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde is CCCCOC(CC(C)OC(CC)(CC)OC)C1OC(CC)(CC)OC1C=O.
What is the InChIKey of 5-[1-butoxy-3-(3-methoxypentan-3-yloxy)butyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is PZMVTVRJPZNQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O6/c1-8-13-14-25-18(15-17(6)26-21(9-2,10-3)24-7)20-19(16-23)27-22(11-4,12-5)28-20/h16-20H,8-15H2,1-7H3.
What are the key properties of 5-[1-butoxy-3-(3-methoxypentan-3-yloxy)butyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde?
5-[1-butoxy-3-(3-methoxypentan-3-yloxy)butyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 402.57 g/mol, XLogP of 4.63, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-butoxy-3-(3-methoxypentan-3-yloxy)butyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 89372052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).