6-(1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyhexyl 1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C28H38O4 — CID 22157610

IUPAC6-(1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyhexyl 1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CCC12C=CC(CC1C(=O)OCCCCCCOC(=O)C1CC3C=CC1(CC=C)C3)C2
InChIInChI=1S/C28H38O4/c1-3-11-27-13-9-21(19-27)17-23(27)25(29)31-15-7-5-6-8-16-32-26(30)24-18-22-10-14-28(24,20-22)12-4-2/h3-4,9-10,13-14,21-24H,1-2,5-8,11-12,15-20H2
InChIKeyCDHXCEVYRNRMLQ-UHFFFAOYSA-N
MW438.61 g/mol
LogP5.95
Rot. Bonds13

About 6-(1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyhexyl 1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylate

6-(1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyhexyl 1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 22157610) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is 6-(1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyhexyl 1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name6-(1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyhexyl 1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID22157610
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name6-(1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyhexyl 1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CCC12C=CC(CC1C(=O)OCCCCCCOC(=O)C1CC3C=CC1(CC=C)C3)C2
InChIInChI=1S/C28H38O4/c1-3-11-27-13-9-21(19-27)17-23(27)25(29)31-15-7-5-6-8-16-32-26(30)24-18-22-10-14-28(24,20-22)12-4-2/h3-4,9-10,13-14,21-24H,1-2,5-8,11-12,15-20H2
InChIKeyCDHXCEVYRNRMLQ-UHFFFAOYSA-N
XLogP5.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.95
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'}

Analyze 6-(1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyhexyl 1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyhexyl 1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 6-(1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyhexyl 1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 22157610) is 6-(1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyhexyl 1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 6-(1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyhexyl 1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 6-(1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyhexyl 1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylate is C=CCC12C=CC(CC1C(=O)OCCCCCCOC(=O)C1CC3C=CC1(CC=C)C3)C2.
What is the InChIKey of 6-(1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyhexyl 1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is CDHXCEVYRNRMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4/c1-3-11-27-13-9-21(19-27)17-23(27)25(29)31-15-7-5-6-8-16-32-26(30)24-18-22-10-14-28(24,20-22)12-4-2/h3-4,9-10,13-14,21-24H,1-2,5-8,11-12,15-20H2.
What are the key properties of 6-(1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyhexyl 1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
6-(1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyhexyl 1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 438.61 g/mol, XLogP of 5.95, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyhexyl 1-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 22157610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).