2,2-bis(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C30H38O6 — CID 19808074

IUPAC2,2-bis(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC(COC(=O)C1CC2C=CC1C2)(COC(=O)C1CC2C=CC1C2)COC(=O)C1CC2C=CC1C2
InChIInChI=1S/C30H38O6/c1-2-30(15-34-27(31)24-12-18-3-6-21(24)9-18,16-35-28(32)25-13-19-4-7-22(25)10-19)17-36-29(33)26-14-20-5-8-23(26)11-20/h3-8,18-26H,2,9-17H2,1H3
InChIKeyIPIHKSXMRCZIEZ-UHFFFAOYSA-N
MW494.63 g/mol
LogP4.65
Rot. Bonds10

About 2,2-bis(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

2,2-bis(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 19808074) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is 2,2-bis(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2,2-bis(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID19808074
Molecular FormulaC30H38O6
Molecular Weight494.63 g/mol
Exact Mass494.27
IUPAC Name2,2-bis(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC(COC(=O)C1CC2C=CC1C2)(COC(=O)C1CC2C=CC1C2)COC(=O)C1CC2C=CC1C2
InChIInChI=1S/C30H38O6/c1-2-30(15-34-27(31)24-12-18-3-6-21(24)9-18,16-35-28(32)25-13-19-4-7-22(25)10-19)17-36-29(33)26-14-20-5-8-23(26)11-20/h3-8,18-26H,2,9-17H2,1H3
InChIKeyIPIHKSXMRCZIEZ-UHFFFAOYSA-N
XLogP4.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.65
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2,2-bis(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 19808074) is 2,2-bis(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2,2-bis(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2,2-bis(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCC(COC(=O)C1CC2C=CC1C2)(COC(=O)C1CC2C=CC1C2)COC(=O)C1CC2C=CC1C2.
What is the InChIKey of 2,2-bis(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is IPIHKSXMRCZIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O6/c1-2-30(15-34-27(31)24-12-18-3-6-21(24)9-18,16-35-28(32)25-13-19-4-7-22(25)10-19)17-36-29(33)26-14-20-5-8-23(26)11-20/h3-8,18-26H,2,9-17H2,1H3.
What are the key properties of 2,2-bis(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
2,2-bis(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 494.63 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 19808074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).