3-[but-3-enoxy(methyl)phosphoryl]oxy-3-methylbut-1-yne

C10H17O3P — CID 89235539

IUPAC3-[but-3-enoxy(methyl)phosphoryl]oxy-3-methylbut-1-yne
SMILESC#CC(C)(C)OP(C)(=O)OCCC=C
InChIInChI=1S/C10H17O3P/c1-6-8-9-12-14(5,11)13-10(3,4)7-2/h2,6H,1,8-9H2,3-5H3
InChIKeyHDJQWWNOIBFEFC-UHFFFAOYSA-N
MW216.22 g/mol
LogP2.83
Rot. Bonds6

About 3-[but-3-enoxy(methyl)phosphoryl]oxy-3-methylbut-1-yne

3-[but-3-enoxy(methyl)phosphoryl]oxy-3-methylbut-1-yne (PubChem CID 89235539) has the molecular formula C10H17O3P and a molecular weight of 216.22 g/mol. Its IUPAC name is 3-[but-3-enoxy(methyl)phosphoryl]oxy-3-methylbut-1-yne.

Molecular Properties

Compound Name3-[but-3-enoxy(methyl)phosphoryl]oxy-3-methylbut-1-yne
PubChem CID89235539
Molecular FormulaC10H17O3P
Molecular Weight216.22 g/mol
Exact Mass216.09
IUPAC Name3-[but-3-enoxy(methyl)phosphoryl]oxy-3-methylbut-1-yne
SMILESC#CC(C)(C)OP(C)(=O)OCCC=C
InChIInChI=1S/C10H17O3P/c1-6-8-9-12-14(5,11)13-10(3,4)7-2/h2,6H,1,8-9H2,3-5H3
InChIKeyHDJQWWNOIBFEFC-UHFFFAOYSA-N
XLogP2.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methylbut-3-yn-2-yl prop-2-enyl phosphate
CID 89235564
bis(but-3-enyl) fluoro phosphate
CID 130422814
ditert-butyl dec-9-enyl phosphate
CID 11405329
2-methylbut-3-yn-2-yl prop-2-enyl carbonate
CID 23169803
but-3-enoxy(butyl)phosphinic acid
CID 87154754
methyl 2-methylbut-3-yn-2-yl hydrogen phosphate
CID 123497642
4-[fluoro-[[fluoro(propoxy)phosphoryl]amino]phosphoryl]oxybut-1-ene
CID 155207384
but-3-enoxy(2,2,2-trifluoroethyl)phosphinic acid
CID 175706388
bis(but-3-enyl) butyl phosphate;dec-9-enyl bis(undec-10-enyl) phosphate;tris(hex-5-enyl) phosphate;tris(prop-2-enyl) phosphate
CID 159854943
7-[hept-6-en-2-ynoxy(methyl)phosphoryl]oxyhept-1-en-5-yne
CID 118644182
5-methyl-5-prop-2-enoxyhept-1-en-6-yne
CID 14264720
bromo but-3-enyl fluoro phosphate
CID 130422709

Frequently Asked Questions

What is the IUPAC name of 3-[but-3-enoxy(methyl)phosphoryl]oxy-3-methylbut-1-yne?
The IUPAC name of 3-[but-3-enoxy(methyl)phosphoryl]oxy-3-methylbut-1-yne (CID 89235539) is 3-[but-3-enoxy(methyl)phosphoryl]oxy-3-methylbut-1-yne.
What is the SMILES notation for 3-[but-3-enoxy(methyl)phosphoryl]oxy-3-methylbut-1-yne?
The canonical SMILES for 3-[but-3-enoxy(methyl)phosphoryl]oxy-3-methylbut-1-yne is C#CC(C)(C)OP(C)(=O)OCCC=C.
What is the InChIKey of 3-[but-3-enoxy(methyl)phosphoryl]oxy-3-methylbut-1-yne?
The InChIKey is HDJQWWNOIBFEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O3P/c1-6-8-9-12-14(5,11)13-10(3,4)7-2/h2,6H,1,8-9H2,3-5H3.
What are the key properties of 3-[but-3-enoxy(methyl)phosphoryl]oxy-3-methylbut-1-yne?
3-[but-3-enoxy(methyl)phosphoryl]oxy-3-methylbut-1-yne has a molecular weight of 216.22 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[but-3-enoxy(methyl)phosphoryl]oxy-3-methylbut-1-yne is sourced from PubChem (CID 89235539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).