6-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C22H30O4 — CID 18952744

IUPAC6-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCCCCCCOC(=O)C1CC2C=CC1C2)C1CC2C=CC1C2
InChIInChI=1S/C22H30O4/c23-21(19-13-15-5-7-17(19)11-15)25-9-3-1-2-4-10-26-22(24)20-14-16-6-8-18(20)12-16/h5-8,15-20H,1-4,9-14H2
InChIKeyKEKXPPLELQNJEO-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.06
Rot. Bonds9

About 6-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

6-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18952744) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 6-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name6-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18952744
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name6-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCCCCCCOC(=O)C1CC2C=CC1C2)C1CC2C=CC1C2
InChIInChI=1S/C22H30O4/c23-21(19-13-15-5-7-17(19)11-15)25-9-3-1-2-4-10-26-22(24)20-14-16-6-8-18(20)12-16/h5-8,15-20H,1-4,9-14H2
InChIKeyKEKXPPLELQNJEO-UHFFFAOYSA-N
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.06
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 6-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 6-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18952744) is 6-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 6-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 6-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCCCCCCOC(=O)C1CC2C=CC1C2)C1CC2C=CC1C2.
What is the InChIKey of 6-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is KEKXPPLELQNJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c23-21(19-13-15-5-7-17(19)11-15)25-9-3-1-2-4-10-26-22(24)20-14-16-6-8-18(20)12-16/h5-8,15-20H,1-4,9-14H2.
What are the key properties of 6-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
6-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 18952744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).