ditert-butyl dec-9-enyl phosphate

C18H37O4P — CID 11405329

IUPACditert-butyl dec-9-enyl phosphate
SMILESC=CCCCCCCCCOP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C18H37O4P/c1-8-9-10-11-12-13-14-15-16-20-23(19,21-17(2,3)4)22-18(5,6)7/h8H,1,9-16H2,2-7H3
InChIKeyAYLHXJCJVYQMPN-UHFFFAOYSA-N
MW348.46 g/mol
LogP6.66
Rot. Bonds12

About ditert-butyl dec-9-enyl phosphate

ditert-butyl dec-9-enyl phosphate (PubChem CID 11405329) has the molecular formula C18H37O4P and a molecular weight of 348.46 g/mol. Its IUPAC name is ditert-butyl dec-9-enyl phosphate.

Molecular Properties

Compound Nameditert-butyl dec-9-enyl phosphate
PubChem CID11405329
Molecular FormulaC18H37O4P
Molecular Weight348.46 g/mol
Exact Mass348.24
IUPAC Nameditert-butyl dec-9-enyl phosphate
SMILESC=CCCCCCCCCOP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C18H37O4P/c1-8-9-10-11-12-13-14-15-16-20-23(19,21-17(2,3)4)22-18(5,6)7/h8H,1,9-16H2,2-7H3
InChIKeyAYLHXJCJVYQMPN-UHFFFAOYSA-N
XLogP6.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.46
LogP ≤ 56.66
H-Bond Donors ≤ 50
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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl dec-9-enyl phosphate?
The IUPAC name of ditert-butyl dec-9-enyl phosphate (CID 11405329) is ditert-butyl dec-9-enyl phosphate.
What is the SMILES notation for ditert-butyl dec-9-enyl phosphate?
The canonical SMILES for ditert-butyl dec-9-enyl phosphate is C=CCCCCCCCCOP(=O)(OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of ditert-butyl dec-9-enyl phosphate?
The InChIKey is AYLHXJCJVYQMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37O4P/c1-8-9-10-11-12-13-14-15-16-20-23(19,21-17(2,3)4)22-18(5,6)7/h8H,1,9-16H2,2-7H3.
What are the key properties of ditert-butyl dec-9-enyl phosphate?
ditert-butyl dec-9-enyl phosphate has a molecular weight of 348.46 g/mol, XLogP of 6.66, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl dec-9-enyl phosphate is sourced from PubChem (CID 11405329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).