1,3-bis[2-[(Z)-2-octadecoxyethenyl]peroxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyethoxy]propan-2-ol

C47H92O53 — CID 58112349

IUPAC1,3-bis[2-[(Z)-2-octadecoxyethenyl]peroxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyethoxy]propan-2-ol
SMILESCCCCCCCCCCCCCCCCCCO/C=C\OOOOOOOOOOOOOOOOOOOOOOOOCCOCC(O)COCCOOOOOOOOOOOOOOOOOOOOOOOO/C=C\OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H92O53/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-37-41-53-57-61-65-69-73-77-81-85-89-93-97-99-95-91-87-83-79-75-71-67-63-59-55-43-39-51-45-47(48)46-52-40-44-56-60-64-68-72-76-80-84-88-92-96-100-98-94-90-86-82-78-74-70-66-62-58-54-42-38-50-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-42,47-48H,3-36,39-40,43-46H2,1-2H3/b41-37-,42-38-
InChIKeyMDVSAHKDQSXCPC-LGBWSBGPSA-N
MW1505.20 g/mol
LogP10.77
Rot. Bonds94

About 1,3-bis[2-[(Z)-2-octadecoxyethenyl]peroxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyethoxy]propan-2-ol

1,3-bis[2-[(Z)-2-octadecoxyethenyl]peroxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyethoxy]propan-2-ol (PubChem CID 58112349) has the molecular formula C47H92O53 and a molecular weight of 1505.20 g/mol. Its IUPAC name is 1,3-bis[2-[(Z)-2-octadecoxyethenyl]peroxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyethoxy]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[2-[(Z)-2-octadecoxyethenyl]peroxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyethoxy]propan-2-ol
PubChem CID58112349
Molecular FormulaC47H92O53
Molecular Weight1505.20 g/mol
Exact Mass1504.45
IUPAC Name1,3-bis[2-[(Z)-2-octadecoxyethenyl]peroxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyethoxy]propan-2-ol
SMILESCCCCCCCCCCCCCCCCCCO/C=C\OOOOOOOOOOOOOOOOOOOOOOOOCCOCC(O)COCCOOOOOOOOOOOOOOOOOOOOOOOO/C=C\OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H92O53/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-37-41-53-57-61-65-69-73-77-81-85-89-93-97-99-95-91-87-83-79-75-71-67-63-59-55-43-39-51-45-47(48)46-52-40-44-56-60-64-68-72-76-80-84-88-92-96-100-98-94-90-86-82-78-74-70-66-62-58-54-42-38-50-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-42,47-48H,3-36,39-40,43-46H2,1-2H3/b41-37-,42-38-
InChIKeyMDVSAHKDQSXCPC-LGBWSBGPSA-N
XLogP10.77
TPSA500.19 Ų
H-Bond Donors1
H-Bond Acceptors53
Rotatable Bonds94
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001505.20
LogP ≤ 510.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1,3-bis[2-[(Z)-2-octadecoxyethenyl]peroxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyethoxy]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
1-decoxy-3-[(Z)-4-(3-decoxy-2-hydroxypropoxy)but-2-enoxy]propan-2-ol
CID 101028718
1-hexadecoxy-3-(2-hydroxyethoxy)propan-2-ol
CID 165348602
1-ethenylperoxyperoxyperoxyoctadecane
CID 87099660
(Z)-2-(2-butoxyethylperoxyperoxyperoxyperoxyperoxyperoxyperoxy)ethenol
CID 88855414
1-hexadecoxy-3-prop-2-enoxypropan-2-ol
CID 86103577
(2S)-1-octoxybutan-2-ol
CID 88988399
1-[2-(2-hydroxydodecoxy)ethoxy]dodecan-2-ol
CID 11796902
1-icosoxybutan-2-ol
CID 58176389
phosphoric acid;1-prop-1-enoxyperoxyperoxyperoxyoctadecane
CID 173006830
phosphoric acid;1-prop-1-enoxyperoxyperoxyperoxytetradecane
CID 173006854
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-[(Z)-2-octadecoxyethenyl]peroxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyethoxy]propan-2-ol?
The IUPAC name of 1,3-bis[2-[(Z)-2-octadecoxyethenyl]peroxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyethoxy]propan-2-ol (CID 58112349) is 1,3-bis[2-[(Z)-2-octadecoxyethenyl]peroxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyethoxy]propan-2-ol.
What is the SMILES notation for 1,3-bis[2-[(Z)-2-octadecoxyethenyl]peroxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyethoxy]propan-2-ol?
The canonical SMILES for 1,3-bis[2-[(Z)-2-octadecoxyethenyl]peroxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyethoxy]propan-2-ol is CCCCCCCCCCCCCCCCCCO/C=C\OOOOOOOOOOOOOOOOOOOOOOOOCCOCC(O)COCCOOOOOOOOOOOOOOOOOOOOOOOO/C=C\OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1,3-bis[2-[(Z)-2-octadecoxyethenyl]peroxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyethoxy]propan-2-ol?
The InChIKey is MDVSAHKDQSXCPC-LGBWSBGPSA-N. The full InChI is InChI=1S/C47H92O53/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-37-41-53-57-61-65-69-73-77-81-85-89-93-97-99-95-91-87-83-79-75-71-67-63-59-55-43-39-51-45-47(48)46-52-40-44-56-60-64-68-72-76-80-84-88-92-96-100-98-94-90-86-82-78-74-70-66-62-58-54-42-38-50-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-42,47-48H,3-36,39-40,43-46H2,1-2H3/b41-37-,42-38-.
What are the key properties of 1,3-bis[2-[(Z)-2-octadecoxyethenyl]peroxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyethoxy]propan-2-ol?
1,3-bis[2-[(Z)-2-octadecoxyethenyl]peroxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyethoxy]propan-2-ol has a molecular weight of 1505.20 g/mol, XLogP of 10.77, 94 rotatable bonds, 1 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-[(Z)-2-octadecoxyethenyl]peroxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyethoxy]propan-2-ol is sourced from PubChem (CID 58112349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).