3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C19H24O4 — CID 21023051

IUPAC3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCCCOC(=O)C1CC2C=CC1C2)C1CC2C=CC1C2
InChIInChI=1S/C19H24O4/c20-18(16-10-12-2-4-14(16)8-12)22-6-1-7-23-19(21)17-11-13-3-5-15(17)9-13/h2-5,12-17H,1,6-11H2
InChIKeySGSJZWSNHPDVMK-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.89
Rot. Bonds6

About 3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 21023051) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID21023051
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCCCOC(=O)C1CC2C=CC1C2)C1CC2C=CC1C2
InChIInChI=1S/C19H24O4/c20-18(16-10-12-2-4-14(16)8-12)22-6-1-7-23-19(21)17-11-13-3-5-15(17)9-13/h2-5,12-17H,1,6-11H2
InChIKeySGSJZWSNHPDVMK-UHFFFAOYSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.89
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-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 21023051) is 3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCCCOC(=O)C1CC2C=CC1C2)C1CC2C=CC1C2.
What is the InChIKey of 3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is SGSJZWSNHPDVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c20-18(16-10-12-2-4-14(16)8-12)22-6-1-7-23-19(21)17-11-13-3-5-15(17)9-13/h2-5,12-17H,1,6-11H2.
What are the key properties of 3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 21023051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).