7-[3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

C20H36O4 — CID 23325546

IUPAC7-[3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESCCCCCCOCC1C2CCC(O2)C1CCCCCCC(=O)O
InChIInChI=1S/C20H36O4/c1-2-3-4-9-14-23-15-17-16(18-12-13-19(17)24-18)10-7-5-6-8-11-20(21)22/h16-19H,2-15H2,1H3,(H,21,22)
InChIKeyISYHYONVOYIEAJ-UHFFFAOYSA-N
MW340.50 g/mol
LogP4.80
Rot. Bonds14

About 7-[3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

7-[3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (PubChem CID 23325546) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 7-[3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
PubChem CID23325546
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name7-[3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESCCCCCCOCC1C2CCC(O2)C1CCCCCCC(=O)O
InChIInChI=1S/C20H36O4/c1-2-3-4-9-14-23-15-17-16(18-12-13-19(17)24-18)10-7-5-6-8-11-20(21)22/h16-19H,2-15H2,1H3,(H,21,22)
InChIKeyISYHYONVOYIEAJ-UHFFFAOYSA-N
XLogP4.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic 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 7-[3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The IUPAC name of 7-[3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (CID 23325546) is 7-[3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.
What is the SMILES notation for 7-[3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The canonical SMILES for 7-[3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is CCCCCCOCC1C2CCC(O2)C1CCCCCCC(=O)O.
What is the InChIKey of 7-[3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The InChIKey is ISYHYONVOYIEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-2-3-4-9-14-23-15-17-16(18-12-13-19(17)24-18)10-7-5-6-8-11-20(21)22/h16-19H,2-15H2,1H3,(H,21,22).
What are the key properties of 7-[3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
7-[3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid has a molecular weight of 340.50 g/mol, XLogP of 4.80, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is sourced from PubChem (CID 23325546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).