1,9-ditert-butyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine

C41H67O3P — CID 18358497

IUPAC1,9-ditert-butyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCCCCCCCCCCCCCCCCCCOP1Oc2c(cc(C)cc2C(C)(C)C)Cc2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C41H67O3P/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-42-45-43-38-34(27-32(2)29-36(38)40(4,5)6)31-35-28-33(3)30-37(39(35)44-45)41(7,8)9/h27-30H,10-26,31H2,1-9H3
InChIKeyOSQQVBCNXNMJKV-UHFFFAOYSA-N
MW638.96 g/mol
LogP13.77
Rot. Bonds18

About 1,9-ditert-butyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine

1,9-ditert-butyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine (PubChem CID 18358497) has the molecular formula C41H67O3P and a molecular weight of 638.96 g/mol. Its IUPAC name is 1,9-ditert-butyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine.

Molecular Properties

Compound Name1,9-ditert-butyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
PubChem CID18358497
Molecular FormulaC41H67O3P
Molecular Weight638.96 g/mol
Exact Mass638.48
IUPAC Name1,9-ditert-butyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCCCCCCCCCCCCCCCCCCOP1Oc2c(cc(C)cc2C(C)(C)C)Cc2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C41H67O3P/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-42-45-43-38-34(27-32(2)29-36(38)40(4,5)6)31-35-28-33(3)30-37(39(35)44-45)41(7,8)9/h27-30H,10-26,31H2,1-9H3
InChIKeyOSQQVBCNXNMJKV-UHFFFAOYSA-N
XLogP13.77
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.96
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1,9-ditert-butyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine with MolForge

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Related Compounds

1,3,7,9-tetratert-butyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 18358505
1,3,7,9-tetratert-butyl-5-methyl-11-octoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 22709132
octane;1,3,7,9-tetratert-butyl-11-hydroxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 162248631
2,6-ditert-butyl-4-[3-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]propyl]phenol
CID 87350260
1,9-ditert-butyl-N,N-diethyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
CID 631871
2-tert-butyl-6-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]-4-methylphenol
CID 139724529
2-tert-butyl-6-[1-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]propyl]-4-methylphenol
CID 139758311
2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol
CID 139724522
1,3,7,9-tetratert-butyl-11-(2,2,2-trifluoroethoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 15181508
1,9-ditert-butyl-3,7-dimethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium
CID 6365061
1,9-ditert-butyl-11-cyclohexyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 172720375
octadecyl 3-[3,5-ditert-butyl-4-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]propanoate
CID 18358564

Frequently Asked Questions

What is the IUPAC name of 1,9-ditert-butyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The IUPAC name of 1,9-ditert-butyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine (CID 18358497) is 1,9-ditert-butyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine.
What is the SMILES notation for 1,9-ditert-butyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The canonical SMILES for 1,9-ditert-butyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine is CCCCCCCCCCCCCCCCCCOP1Oc2c(cc(C)cc2C(C)(C)C)Cc2cc(C)cc(C(C)(C)C)c2O1.
What is the InChIKey of 1,9-ditert-butyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The InChIKey is OSQQVBCNXNMJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H67O3P/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-42-45-43-38-34(27-32(2)29-36(38)40(4,5)6)31-35-28-33(3)30-37(39(35)44-45)41(7,8)9/h27-30H,10-26,31H2,1-9H3.
What are the key properties of 1,9-ditert-butyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
1,9-ditert-butyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine has a molecular weight of 638.96 g/mol, XLogP of 13.77, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-ditert-butyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine is sourced from PubChem (CID 18358497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).