2-[9-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)nonyl]-4,4-dimethyl-1,3-dioxetane-2-carboxylic acid

C24H44O6 — CID 67840140

IUPAC2-[9-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)nonyl]-4,4-dimethyl-1,3-dioxetane-2-carboxylic acid
SMILESCCCCCC1OC(C)(C)OC1CCCCCCCCCC1(C(=O)O)OC(C)(C)O1
InChIInChI=1S/C24H44O6/c1-6-7-13-16-19-20(28-22(2,3)27-19)17-14-11-9-8-10-12-15-18-24(21(25)26)29-23(4,5)30-24/h19-20H,6-18H2,1-5H3,(H,25,26)
InChIKeyWFWPIRKWTJRVED-UHFFFAOYSA-N
MW428.61 g/mol
LogP6.16
Rot. Bonds15

About 2-[9-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)nonyl]-4,4-dimethyl-1,3-dioxetane-2-carboxylic acid

2-[9-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)nonyl]-4,4-dimethyl-1,3-dioxetane-2-carboxylic acid (PubChem CID 67840140) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is 2-[9-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)nonyl]-4,4-dimethyl-1,3-dioxetane-2-carboxylic acid.

Molecular Properties

Compound Name2-[9-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)nonyl]-4,4-dimethyl-1,3-dioxetane-2-carboxylic acid
PubChem CID67840140
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Name2-[9-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)nonyl]-4,4-dimethyl-1,3-dioxetane-2-carboxylic acid
SMILESCCCCCC1OC(C)(C)OC1CCCCCCCCCC1(C(=O)O)OC(C)(C)O1
InChIInChI=1S/C24H44O6/c1-6-7-13-16-19-20(28-22(2,3)27-19)17-14-11-9-8-10-12-15-18-24(21(25)26)29-23(4,5)30-24/h19-20H,6-18H2,1-5H3,(H,25,26)
InChIKeyWFWPIRKWTJRVED-UHFFFAOYSA-N
XLogP6.16
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[9-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)nonyl]-4,4-dimethyl-1,3-dioxetane-2-carboxylic acid 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 2-[9-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)nonyl]-4,4-dimethyl-1,3-dioxetane-2-carboxylic acid?
The IUPAC name of 2-[9-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)nonyl]-4,4-dimethyl-1,3-dioxetane-2-carboxylic acid (CID 67840140) is 2-[9-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)nonyl]-4,4-dimethyl-1,3-dioxetane-2-carboxylic acid.
What is the SMILES notation for 2-[9-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)nonyl]-4,4-dimethyl-1,3-dioxetane-2-carboxylic acid?
The canonical SMILES for 2-[9-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)nonyl]-4,4-dimethyl-1,3-dioxetane-2-carboxylic acid is CCCCCC1OC(C)(C)OC1CCCCCCCCCC1(C(=O)O)OC(C)(C)O1.
What is the InChIKey of 2-[9-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)nonyl]-4,4-dimethyl-1,3-dioxetane-2-carboxylic acid?
The InChIKey is WFWPIRKWTJRVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O6/c1-6-7-13-16-19-20(28-22(2,3)27-19)17-14-11-9-8-10-12-15-18-24(21(25)26)29-23(4,5)30-24/h19-20H,6-18H2,1-5H3,(H,25,26).
What are the key properties of 2-[9-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)nonyl]-4,4-dimethyl-1,3-dioxetane-2-carboxylic acid?
2-[9-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)nonyl]-4,4-dimethyl-1,3-dioxetane-2-carboxylic acid has a molecular weight of 428.61 g/mol, XLogP of 6.16, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)nonyl]-4,4-dimethyl-1,3-dioxetane-2-carboxylic acid is sourced from PubChem (CID 67840140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).