ditert-butyl [(E)-tetradec-9-enyl] phosphate

C22H45O4P — CID 11235104

IUPACditert-butyl [(E)-tetradec-9-enyl] phosphate
SMILESCCCC/C=C/CCCCCCCCOP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C22H45O4P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(23,25-21(2,3)4)26-22(5,6)7/h11-12H,8-10,13-20H2,1-7H3/b12-11+
InChIKeyBDXZSVQGTWGHCK-VAWYXSNFSA-N
MW404.57 g/mol
LogP8.22
Rot. Bonds15

About ditert-butyl [(E)-tetradec-9-enyl] phosphate

ditert-butyl [(E)-tetradec-9-enyl] phosphate (PubChem CID 11235104) has the molecular formula C22H45O4P and a molecular weight of 404.57 g/mol. Its IUPAC name is ditert-butyl [(E)-tetradec-9-enyl] phosphate.

Molecular Properties

Compound Nameditert-butyl [(E)-tetradec-9-enyl] phosphate
PubChem CID11235104
Molecular FormulaC22H45O4P
Molecular Weight404.57 g/mol
Exact Mass404.31
IUPAC Nameditert-butyl [(E)-tetradec-9-enyl] phosphate
SMILESCCCC/C=C/CCCCCCCCOP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C22H45O4P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(23,25-21(2,3)4)26-22(5,6)7/h11-12H,8-10,13-20H2,1-7H3/b12-11+
InChIKeyBDXZSVQGTWGHCK-VAWYXSNFSA-N
XLogP8.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.57
LogP ≤ 58.22
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'}

Analyze ditert-butyl [(E)-tetradec-9-enyl] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [(E)-tetradec-9-enyl] phosphate?
The IUPAC name of ditert-butyl [(E)-tetradec-9-enyl] phosphate (CID 11235104) is ditert-butyl [(E)-tetradec-9-enyl] phosphate.
What is the SMILES notation for ditert-butyl [(E)-tetradec-9-enyl] phosphate?
The canonical SMILES for ditert-butyl [(E)-tetradec-9-enyl] phosphate is CCCC/C=C/CCCCCCCCOP(=O)(OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of ditert-butyl [(E)-tetradec-9-enyl] phosphate?
The InChIKey is BDXZSVQGTWGHCK-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H45O4P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(23,25-21(2,3)4)26-22(5,6)7/h11-12H,8-10,13-20H2,1-7H3/b12-11+.
What are the key properties of ditert-butyl [(E)-tetradec-9-enyl] phosphate?
ditert-butyl [(E)-tetradec-9-enyl] phosphate has a molecular weight of 404.57 g/mol, XLogP of 8.22, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [(E)-tetradec-9-enyl] phosphate is sourced from PubChem (CID 11235104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).