1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-heptan-2-yl pentanedioate

C19H32O4 — CID 91706996

IUPAC1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-heptan-2-yl pentanedioate
SMILESCCCCCC(C)OC(=O)CCCC(=O)OC1CC2CCC1C2
InChIInChI=1S/C19H32O4/c1-3-4-5-7-14(2)22-18(20)8-6-9-19(21)23-17-13-15-10-11-16(17)12-15/h14-17H,3-13H2,1-2H3
InChIKeyRIIQGVFVZUIYEH-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.40
Rot. Bonds10

About 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-heptan-2-yl pentanedioate

1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-heptan-2-yl pentanedioate (PubChem CID 91706996) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-heptan-2-yl pentanedioate.

Molecular Properties

Compound Name1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-heptan-2-yl pentanedioate
PubChem CID91706996
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-heptan-2-yl pentanedioate
SMILESCCCCCC(C)OC(=O)CCCC(=O)OC1CC2CCC1C2
InChIInChI=1S/C19H32O4/c1-3-4-5-7-14(2)22-18(20)8-6-9-19(21)23-17-13-15-10-11-16(17)12-15/h14-17H,3-13H2,1-2H3
InChIKeyRIIQGVFVZUIYEH-UHFFFAOYSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-heptan-2-yl pentanedioate 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 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-heptan-2-yl pentanedioate?
The IUPAC name of 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-heptan-2-yl pentanedioate (CID 91706996) is 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-heptan-2-yl pentanedioate.
What is the SMILES notation for 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-heptan-2-yl pentanedioate?
The canonical SMILES for 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-heptan-2-yl pentanedioate is CCCCCC(C)OC(=O)CCCC(=O)OC1CC2CCC1C2.
What is the InChIKey of 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-heptan-2-yl pentanedioate?
The InChIKey is RIIQGVFVZUIYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-3-4-5-7-14(2)22-18(20)8-6-9-19(21)23-17-13-15-10-11-16(17)12-15/h14-17H,3-13H2,1-2H3.
What are the key properties of 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-heptan-2-yl pentanedioate?
1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-heptan-2-yl pentanedioate has a molecular weight of 324.46 g/mol, XLogP of 4.40, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-heptan-2-yl pentanedioate is sourced from PubChem (CID 91706996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).