2,2-bis(prop-2-enoyloxymethyl)dec-9-enyl prop-2-enoate

C21H30O6 — CID 58231888

IUPAC2,2-bis(prop-2-enoyloxymethyl)dec-9-enyl prop-2-enoate
SMILESC=CCCCCCCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C21H30O6/c1-5-9-10-11-12-13-14-21(15-25-18(22)6-2,16-26-19(23)7-3)17-27-20(24)8-4/h5-8H,1-4,9-17H2
InChIKeyFKQVSDPFYDVMKK-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.69
Rot. Bonds16

About 2,2-bis(prop-2-enoyloxymethyl)dec-9-enyl prop-2-enoate

2,2-bis(prop-2-enoyloxymethyl)dec-9-enyl prop-2-enoate (PubChem CID 58231888) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2,2-bis(prop-2-enoyloxymethyl)dec-9-enyl prop-2-enoate.

Molecular Properties

Compound Name2,2-bis(prop-2-enoyloxymethyl)dec-9-enyl prop-2-enoate
PubChem CID58231888
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name2,2-bis(prop-2-enoyloxymethyl)dec-9-enyl prop-2-enoate
SMILESC=CCCCCCCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C21H30O6/c1-5-9-10-11-12-13-14-21(15-25-18(22)6-2,16-26-19(23)7-3)17-27-20(24)8-4/h5-8H,1-4,9-17H2
InChIKeyFKQVSDPFYDVMKK-UHFFFAOYSA-N
XLogP3.69
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)dec-9-enyl prop-2-enoate?
The IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)dec-9-enyl prop-2-enoate (CID 58231888) is 2,2-bis(prop-2-enoyloxymethyl)dec-9-enyl prop-2-enoate.
What is the SMILES notation for 2,2-bis(prop-2-enoyloxymethyl)dec-9-enyl prop-2-enoate?
The canonical SMILES for 2,2-bis(prop-2-enoyloxymethyl)dec-9-enyl prop-2-enoate is C=CCCCCCCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of 2,2-bis(prop-2-enoyloxymethyl)dec-9-enyl prop-2-enoate?
The InChIKey is FKQVSDPFYDVMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6/c1-5-9-10-11-12-13-14-21(15-25-18(22)6-2,16-26-19(23)7-3)17-27-20(24)8-4/h5-8H,1-4,9-17H2.
What are the key properties of 2,2-bis(prop-2-enoyloxymethyl)dec-9-enyl prop-2-enoate?
2,2-bis(prop-2-enoyloxymethyl)dec-9-enyl prop-2-enoate has a molecular weight of 378.47 g/mol, XLogP of 3.69, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enoyloxymethyl)dec-9-enyl prop-2-enoate is sourced from PubChem (CID 58231888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).