[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)-2-(prop-2-enoyloxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C25H32O6 — CID 20649919

IUPAC[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)-2-(prop-2-enoyloxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CC(=O)OCC(CC)(COC(=O)C1CC2C=CC1C2)COC(=O)C1CC2C=CC1C2
InChIInChI=1S/C25H32O6/c1-3-22(26)29-13-25(4-2,14-30-23(27)20-11-16-5-7-18(20)9-16)15-31-24(28)21-12-17-6-8-19(21)10-17/h3,5-8,16-21H,1,4,9-15H2,2H3
InChIKeyJAHXLVNSVSMVLF-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.62
Rot. Bonds10

About [2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)-2-(prop-2-enoyloxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)-2-(prop-2-enoyloxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 20649919) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is [2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)-2-(prop-2-enoyloxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)-2-(prop-2-enoyloxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID20649919
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)-2-(prop-2-enoyloxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CC(=O)OCC(CC)(COC(=O)C1CC2C=CC1C2)COC(=O)C1CC2C=CC1C2
InChIInChI=1S/C25H32O6/c1-3-22(26)29-13-25(4-2,14-30-23(27)20-11-16-5-7-18(20)9-16)15-31-24(28)21-12-17-6-8-19(21)10-17/h3,5-8,16-21H,1,4,9-15H2,2H3
InChIKeyJAHXLVNSVSMVLF-UHFFFAOYSA-N
XLogP3.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,6-Hexanediol-di(norborn-2-ene-5-carboxylate)
CID 18952744
Bicyclo[2.2.1]hept-5-en-2-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71038
Bis(bicyclo(2.2.1)hept-5-en-2-ylmethyl) adipate
CID 110972
2-Methyl 2-prop-2-en-1-yl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548508
Diethyl tricyclo[5.2.1.02,6]deca-3,8-diene-1,4-dicarboxylate
CID 15289128
2-(2-Methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 19706220
2,2-Bis(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 19808074
[3-(Bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21023050
3-(Bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21023051
3-[2-[(3-Carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)oxymethyl]-2-ethylbutoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 21249714
[4-(Bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,3,3,4-tetramethylpentan-2-yl] bicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 21344460
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

Frequently Asked Questions

What is the IUPAC name of [2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)-2-(prop-2-enoyloxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)-2-(prop-2-enoyloxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 20649919) is [2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)-2-(prop-2-enoyloxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)-2-(prop-2-enoyloxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)-2-(prop-2-enoyloxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is C=CC(=O)OCC(CC)(COC(=O)C1CC2C=CC1C2)COC(=O)C1CC2C=CC1C2.
What is the InChIKey of [2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)-2-(prop-2-enoyloxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JAHXLVNSVSMVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O6/c1-3-22(26)29-13-25(4-2,14-30-23(27)20-11-16-5-7-18(20)9-16)15-31-24(28)21-12-17-6-8-19(21)10-17/h3,5-8,16-21H,1,4,9-15H2,2H3.
What are the key properties of [2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)-2-(prop-2-enoyloxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)-2-(prop-2-enoyloxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 3.62, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)-2-(prop-2-enoyloxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 20649919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).