2-[8-[(1R)-6-[(Z)-[2-[2-(dimethylamino)ethylperoxymethyl]cyclooctylidene]methyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]-N,N-dimethylethanamine

C44H84N2O4 — CID 58763464

IUPAC2-[8-[(1R)-6-[(Z)-[2-[2-(dimethylamino)ethylperoxymethyl]cyclooctylidene]methyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]-N,N-dimethylethanamine
SMILESCCCCCCC1C=C[C@@H](CCCCCCCCOOCCN(C)C)C(/C=C2/CCCCCCC2COOCCN(C)C)C1CCCCCC
InChIInChI=1S/C44H84N2O4/c1-7-9-11-19-25-39-30-31-40(26-20-15-13-14-18-24-34-47-48-35-32-45(3)4)44(43(39)29-23-12-10-8-2)37-41-27-21-16-17-22-28-42(41)38-50-49-36-33-46(5)6/h30-31,37,39-40,42-44H,7-29,32-36,38H2,1-6H3/b41-37-/t39?,40-,42?,43?,44?/m1/s1
InChIKeyMJVWNYFNNIYZEJ-BBNXCLAZSA-N
MW705.17 g/mol
LogP11.61
Rot. Bonds30

About 2-[8-[(1R)-6-[(Z)-[2-[2-(dimethylamino)ethylperoxymethyl]cyclooctylidene]methyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]-N,N-dimethylethanamine

2-[8-[(1R)-6-[(Z)-[2-[2-(dimethylamino)ethylperoxymethyl]cyclooctylidene]methyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]-N,N-dimethylethanamine (PubChem CID 58763464) has the molecular formula C44H84N2O4 and a molecular weight of 705.17 g/mol. Its IUPAC name is 2-[8-[(1R)-6-[(Z)-[2-[2-(dimethylamino)ethylperoxymethyl]cyclooctylidene]methyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[8-[(1R)-6-[(Z)-[2-[2-(dimethylamino)ethylperoxymethyl]cyclooctylidene]methyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]-N,N-dimethylethanamine
PubChem CID58763464
Molecular FormulaC44H84N2O4
Molecular Weight705.17 g/mol
Exact Mass704.64
IUPAC Name2-[8-[(1R)-6-[(Z)-[2-[2-(dimethylamino)ethylperoxymethyl]cyclooctylidene]methyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]-N,N-dimethylethanamine
SMILESCCCCCCC1C=C[C@@H](CCCCCCCCOOCCN(C)C)C(/C=C2/CCCCCCC2COOCCN(C)C)C1CCCCCC
InChIInChI=1S/C44H84N2O4/c1-7-9-11-19-25-39-30-31-40(26-20-15-13-14-18-24-34-47-48-35-32-45(3)4)44(43(39)29-23-12-10-8-2)37-41-27-21-16-17-22-28-42(41)38-50-49-36-33-46(5)6/h30-31,37,39-40,42-44H,7-29,32-36,38H2,1-6H3/b41-37-/t39?,40-,42?,43?,44?/m1/s1
InChIKeyMJVWNYFNNIYZEJ-BBNXCLAZSA-N
XLogP11.61
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.17
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(1R)-6-[(Z)-[2-[2-(dimethylamino)ethylperoxymethyl]cyclooctylidene]methyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[8-[(1R)-6-[(Z)-[2-[2-(dimethylamino)ethylperoxymethyl]cyclooctylidene]methyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]-N,N-dimethylethanamine (CID 58763464) is 2-[8-[(1R)-6-[(Z)-[2-[2-(dimethylamino)ethylperoxymethyl]cyclooctylidene]methyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[8-[(1R)-6-[(Z)-[2-[2-(dimethylamino)ethylperoxymethyl]cyclooctylidene]methyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[8-[(1R)-6-[(Z)-[2-[2-(dimethylamino)ethylperoxymethyl]cyclooctylidene]methyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]-N,N-dimethylethanamine is CCCCCCC1C=C[C@@H](CCCCCCCCOOCCN(C)C)C(/C=C2/CCCCCCC2COOCCN(C)C)C1CCCCCC.
What is the InChIKey of 2-[8-[(1R)-6-[(Z)-[2-[2-(dimethylamino)ethylperoxymethyl]cyclooctylidene]methyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]-N,N-dimethylethanamine?
The InChIKey is MJVWNYFNNIYZEJ-BBNXCLAZSA-N. The full InChI is InChI=1S/C44H84N2O4/c1-7-9-11-19-25-39-30-31-40(26-20-15-13-14-18-24-34-47-48-35-32-45(3)4)44(43(39)29-23-12-10-8-2)37-41-27-21-16-17-22-28-42(41)38-50-49-36-33-46(5)6/h30-31,37,39-40,42-44H,7-29,32-36,38H2,1-6H3/b41-37-/t39?,40-,42?,43?,44?/m1/s1.
What are the key properties of 2-[8-[(1R)-6-[(Z)-[2-[2-(dimethylamino)ethylperoxymethyl]cyclooctylidene]methyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]-N,N-dimethylethanamine?
2-[8-[(1R)-6-[(Z)-[2-[2-(dimethylamino)ethylperoxymethyl]cyclooctylidene]methyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]-N,N-dimethylethanamine has a molecular weight of 705.17 g/mol, XLogP of 11.61, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(1R)-6-[(Z)-[2-[2-(dimethylamino)ethylperoxymethyl]cyclooctylidene]methyl]-4,5-dihexylcyclohex-2-en-1-yl]octylperoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 58763464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).