[(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-yl] diethyl phosphate

C17H25O4P — CID 11602253

IUPAC[(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-yl] diethyl phosphate
SMILESC#C[C@@H](OP(=O)(OCC)OCC)C(C)(C)Cc1ccccc1
InChIInChI=1S/C17H25O4P/c1-6-16(21-22(18,19-7-2)20-8-3)17(4,5)14-15-12-10-9-11-13-15/h1,9-13,16H,7-8,14H2,2-5H3/t16-/m1/s1
InChIKeyBMHBXKSVRSEEQX-MRXNPFEDSA-N
MW324.36 g/mol
LogP4.45
Rot. Bonds9

About [(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-yl] diethyl phosphate

[(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-yl] diethyl phosphate (PubChem CID 11602253) has the molecular formula C17H25O4P and a molecular weight of 324.36 g/mol. Its IUPAC name is [(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-yl] diethyl phosphate.

Molecular Properties

Compound Name[(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-yl] diethyl phosphate
PubChem CID11602253
Molecular FormulaC17H25O4P
Molecular Weight324.36 g/mol
Exact Mass324.15
IUPAC Name[(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-yl] diethyl phosphate
SMILESC#C[C@@H](OP(=O)(OCC)OCC)C(C)(C)Cc1ccccc1
InChIInChI=1S/C17H25O4P/c1-6-16(21-22(18,19-7-2)20-8-3)17(4,5)14-15-12-10-9-11-13-15/h1,9-13,16H,7-8,14H2,2-5H3/t16-/m1/s1
InChIKeyBMHBXKSVRSEEQX-MRXNPFEDSA-N
XLogP4.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-yl] diethyl 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 [(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-yl] diethyl phosphate?
The IUPAC name of [(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-yl] diethyl phosphate (CID 11602253) is [(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-yl] diethyl phosphate.
What is the SMILES notation for [(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-yl] diethyl phosphate?
The canonical SMILES for [(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-yl] diethyl phosphate is C#C[C@@H](OP(=O)(OCC)OCC)C(C)(C)Cc1ccccc1.
What is the InChIKey of [(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-yl] diethyl phosphate?
The InChIKey is BMHBXKSVRSEEQX-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H25O4P/c1-6-16(21-22(18,19-7-2)20-8-3)17(4,5)14-15-12-10-9-11-13-15/h1,9-13,16H,7-8,14H2,2-5H3/t16-/m1/s1.
What are the key properties of [(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-yl] diethyl phosphate?
[(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-yl] diethyl phosphate has a molecular weight of 324.36 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-yl] diethyl phosphate is sourced from PubChem (CID 11602253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).