ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate

C16H21O3P — CID 58304750

IUPACethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate
SMILESCCOC(=O)c1c(C)cc(C#CCCPOC)cc1C
InChIInChI=1S/C16H21O3P/c1-5-19-16(17)15-12(2)10-14(11-13(15)3)8-6-7-9-20-18-4/h10-11,20H,5,7,9H2,1-4H3
InChIKeyHAGXYKSVWCYFFN-UHFFFAOYSA-N
MW292.31 g/mol
LogP3.46
Rot. Bonds5

About ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate

ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate (PubChem CID 58304750) has the molecular formula C16H21O3P and a molecular weight of 292.31 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate
PubChem CID58304750
Molecular FormulaC16H21O3P
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Nameethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate
SMILESCCOC(=O)c1c(C)cc(C#CCCPOC)cc1C
InChIInChI=1S/C16H21O3P/c1-5-19-16(17)15-12(2)10-14(11-13(15)3)8-6-7-9-20-18-4/h10-11,20H,5,7,9H2,1-4H3
InChIKeyHAGXYKSVWCYFFN-UHFFFAOYSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.46
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate?
The IUPAC name of ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate (CID 58304750) is ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate.
What is the SMILES notation for ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate?
The canonical SMILES for ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate is CCOC(=O)c1c(C)cc(C#CCCPOC)cc1C.
What is the InChIKey of ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate?
The InChIKey is HAGXYKSVWCYFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21O3P/c1-5-19-16(17)15-12(2)10-14(11-13(15)3)8-6-7-9-20-18-4/h10-11,20H,5,7,9H2,1-4H3.
What are the key properties of ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate?
ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate has a molecular weight of 292.31 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphosphanylbut-1-ynyl)-2,6-dimethylbenzoate is sourced from PubChem (CID 58304750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).