3-methylbut-3-enyl dioctadecyl phosphite

C41H83O3P — CID 150273930

IUPAC3-methylbut-3-enyl dioctadecyl phosphite
SMILESC=C(C)CCOP(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H83O3P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42-45(44-40-37-41(3)4)43-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h3,5-40H2,1-2,4H3
InChIKeyGEDRDBODATUTQR-UHFFFAOYSA-N
MW655.09 g/mol
LogP15.75
Rot. Bonds40

About 3-methylbut-3-enyl dioctadecyl phosphite

3-methylbut-3-enyl dioctadecyl phosphite (PubChem CID 150273930) has the molecular formula C41H83O3P and a molecular weight of 655.09 g/mol. Its IUPAC name is 3-methylbut-3-enyl dioctadecyl phosphite.

Molecular Properties

Compound Name3-methylbut-3-enyl dioctadecyl phosphite
PubChem CID150273930
Molecular FormulaC41H83O3P
Molecular Weight655.09 g/mol
Exact Mass654.61
IUPAC Name3-methylbut-3-enyl dioctadecyl phosphite
SMILESC=C(C)CCOP(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H83O3P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42-45(44-40-37-41(3)4)43-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h3,5-40H2,1-2,4H3
InChIKeyGEDRDBODATUTQR-UHFFFAOYSA-N
XLogP15.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.09
LogP ≤ 515.75
H-Bond Donors ≤ 50
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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-enyl dioctadecyl phosphite?
The IUPAC name of 3-methylbut-3-enyl dioctadecyl phosphite (CID 150273930) is 3-methylbut-3-enyl dioctadecyl phosphite.
What is the SMILES notation for 3-methylbut-3-enyl dioctadecyl phosphite?
The canonical SMILES for 3-methylbut-3-enyl dioctadecyl phosphite is C=C(C)CCOP(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-methylbut-3-enyl dioctadecyl phosphite?
The InChIKey is GEDRDBODATUTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H83O3P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42-45(44-40-37-41(3)4)43-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h3,5-40H2,1-2,4H3.
What are the key properties of 3-methylbut-3-enyl dioctadecyl phosphite?
3-methylbut-3-enyl dioctadecyl phosphite has a molecular weight of 655.09 g/mol, XLogP of 15.75, 40 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-enyl dioctadecyl phosphite is sourced from PubChem (CID 150273930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).