hydroxy-methylperoxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane

C19H39O4PS — CID 126575505

IUPAChydroxy-methylperoxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane
SMILESCCCCCCCC/C=C\CCCCCCCCOP(O)(=S)OOC
InChIInChI=1S/C19H39O4PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-24(20,25)23-21-2/h10-11H,3-9,12-19H2,1-2H3,(H,20,25)/b11-10-
InChIKeyUQNCDYMIDMNHPG-KHPPLWFESA-N
MW394.56 g/mol
LogP6.84
Rot. Bonds19

About hydroxy-methylperoxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane

hydroxy-methylperoxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane (PubChem CID 126575505) has the molecular formula C19H39O4PS and a molecular weight of 394.56 g/mol. Its IUPAC name is hydroxy-methylperoxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namehydroxy-methylperoxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane
PubChem CID126575505
Molecular FormulaC19H39O4PS
Molecular Weight394.56 g/mol
Exact Mass394.23
IUPAC Namehydroxy-methylperoxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane
SMILESCCCCCCCC/C=C\CCCCCCCCOP(O)(=S)OOC
InChIInChI=1S/C19H39O4PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-24(20,25)23-21-2/h10-11H,3-9,12-19H2,1-2H3,(H,20,25)/b11-10-
InChIKeyUQNCDYMIDMNHPG-KHPPLWFESA-N
XLogP6.84
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

O-[hydroxy-[(E)-octadec-9-enoxy]phosphinothioyl]hydroxylamine
CID 89066232
hydroxy-[(E)-octadec-9-enoxy]-oxido-sulfanylidene-λ5-phosphane
CID 58049486
dihydroxy-octadeca-9,12-dienoxy-sulfanylidene-λ5-phosphane
CID 76673105
butoxy-hexoxy-hydroxy-sulfanylidene-λ5-phosphane
CID 89235788
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
dichloro-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane
CID 118211592
methyl octadec-9-enyl hydrogen phosphate
CID 90872406
[hexoxy(hydroxy)phosphinothioyl]oxy dihydrogen phosphate
CID 88808083
hydroxy-pentoxy-propylperoxy-sulfanylidene-λ5-phosphane
CID 151457412
[(Z)-octadec-9-enoxy]-propylphosphinic acid
CID 139947162
iron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid
CID 87602188
(Z)-22-methoxydocos-9-ene
CID 139489496

Frequently Asked Questions

What is the IUPAC name of hydroxy-methylperoxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane?
The IUPAC name of hydroxy-methylperoxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane (CID 126575505) is hydroxy-methylperoxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane.
What is the SMILES notation for hydroxy-methylperoxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane?
The canonical SMILES for hydroxy-methylperoxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane is CCCCCCCC/C=C\CCCCCCCCOP(O)(=S)OOC.
What is the InChIKey of hydroxy-methylperoxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane?
The InChIKey is UQNCDYMIDMNHPG-KHPPLWFESA-N. The full InChI is InChI=1S/C19H39O4PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-24(20,25)23-21-2/h10-11H,3-9,12-19H2,1-2H3,(H,20,25)/b11-10-.
What are the key properties of hydroxy-methylperoxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane?
hydroxy-methylperoxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane has a molecular weight of 394.56 g/mol, XLogP of 6.84, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-methylperoxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 126575505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).