[(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane

C36H67O3P — CID 159758852

IUPAC[(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane
SMILESCCCCCCC1CCC2(CCCCCCC2COO)C(/C=C2\CCCCCCC2COP)C1CCCCCC
InChIInChI=1S/C36H67O3P/c1-3-5-7-13-19-30-24-26-36(25-18-12-11-16-22-33(36)29-38-37)35(34(30)23-17-8-6-4-2)27-31-20-14-9-10-15-21-32(31)28-39-40/h27,30,32-35,37H,3-26,28-29,40H2,1-2H3/b31-27+
InChIKeyNEPSTUKTVBEOPX-TVKQRKNISA-N
MW578.90 g/mol
LogP11.72
Rot. Bonds15

About [(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane

[(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane (PubChem CID 159758852) has the molecular formula C36H67O3P and a molecular weight of 578.90 g/mol. Its IUPAC name is [(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane.

Molecular Properties

Compound Name[(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane
PubChem CID159758852
Molecular FormulaC36H67O3P
Molecular Weight578.90 g/mol
Exact Mass578.48
IUPAC Name[(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane
SMILESCCCCCCC1CCC2(CCCCCCC2COO)C(/C=C2\CCCCCCC2COP)C1CCCCCC
InChIInChI=1S/C36H67O3P/c1-3-5-7-13-19-30-24-26-36(25-18-12-11-16-22-33(36)29-38-37)35(34(30)23-17-8-6-4-2)27-31-20-14-9-10-15-21-32(31)28-39-40/h27,30,32-35,37H,3-26,28-29,40H2,1-2H3/b31-27+
InChIKeyNEPSTUKTVBEOPX-TVKQRKNISA-N
XLogP11.72
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.90
LogP ≤ 511.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1Z)-1-[[2,3-dihexyl-6-(8-hydroperoxyoctyl)cyclohexyl]methylidene]-2-(hydroperoxymethyl)cyclooctane
CID 58934345
(1E)-1-[[2,3-dihexyl-6-(8-methoxyoctyl)cyclohexyl]methylidene]-2-(methoxymethyl)cyclooctane
CID 158794691
2-heptyl-1,1-dimethylcycloundecane
CID 174977900
CID 59502130
CID 59502130
1,1-dimethoxy-2-octylcyclododecane
CID 134883102
2-nonylcyclododecan-1-one
CID 14296722
2-heptylcyclohexan-1-amine
CID 23132318
2-dodecylcyclohexan-1-amine
CID 63400047
4-octylspiro[4.5]decane
CID 139968258
3,4-dihexyl-5-[(E)-10-methoxydec-1-enyl]-13-(methoxymethyl)spiro[5.7]tridec-1-ene
CID 23404577
2-[[(6R)-3,4-dihexyl-5-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium
CID 58763452
2-[[(6S)-3,4-dihexyl-5-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium
CID 58763467

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane?
The IUPAC name of [(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane (CID 159758852) is [(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane.
What is the SMILES notation for [(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane?
The canonical SMILES for [(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane is CCCCCCC1CCC2(CCCCCCC2COO)C(/C=C2\CCCCCCC2COP)C1CCCCCC.
What is the InChIKey of [(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane?
The InChIKey is NEPSTUKTVBEOPX-TVKQRKNISA-N. The full InChI is InChI=1S/C36H67O3P/c1-3-5-7-13-19-30-24-26-36(25-18-12-11-16-22-33(36)29-38-37)35(34(30)23-17-8-6-4-2)27-31-20-14-9-10-15-21-32(31)28-39-40/h27,30,32-35,37H,3-26,28-29,40H2,1-2H3/b31-27+.
What are the key properties of [(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane?
[(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane has a molecular weight of 578.90 g/mol, XLogP of 11.72, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane is sourced from PubChem (CID 159758852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).