3-O-hexyl 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C16H22O4 — CID 22754207

IUPAC3-O-hexyl 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCCCCCCOC(=O)C1=C(C(=O)OC)C2C=CC1C2
InChIInChI=1S/C16H22O4/c1-3-4-5-6-9-20-16(18)14-12-8-7-11(10-12)13(14)15(17)19-2/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyYXNDIMFTOSGHQG-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.79
Rot. Bonds7

About 3-O-hexyl 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

3-O-hexyl 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 22754207) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-O-hexyl 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-hexyl 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID22754207
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name3-O-hexyl 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCCCCCCOC(=O)C1=C(C(=O)OC)C2C=CC1C2
InChIInChI=1S/C16H22O4/c1-3-4-5-6-9-20-16(18)14-12-8-7-11(10-12)13(14)15(17)19-2/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyYXNDIMFTOSGHQG-UHFFFAOYSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-hexyl 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of 3-O-hexyl 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 22754207) is 3-O-hexyl 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for 3-O-hexyl 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for 3-O-hexyl 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is CCCCCCOC(=O)C1=C(C(=O)OC)C2C=CC1C2.
What is the InChIKey of 3-O-hexyl 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is YXNDIMFTOSGHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-4-5-6-9-20-16(18)14-12-8-7-11(10-12)13(14)15(17)19-2/h7-8,11-12H,3-6,9-10H2,1-2H3.
What are the key properties of 3-O-hexyl 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
3-O-hexyl 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-hexyl 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 22754207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).