1-[butyl(2-methylpropoxy)phosphoryl]oxytridec-2-yne

C21H41O3P — CID 91716184

IUPAC1-[butyl(2-methylpropoxy)phosphoryl]oxytridec-2-yne
SMILESCCCCCCCCCCC#CCOP(=O)(CCCC)OCC(C)C
InChIInChI=1S/C21H41O3P/c1-5-7-9-10-11-12-13-14-15-16-17-18-23-25(22,19-8-6-2)24-20-21(3)4/h21H,5-15,18-20H2,1-4H3
InChIKeyOAPSHRHIYDPKFR-UHFFFAOYSA-N
MW372.53 g/mol
LogP7.20
Rot. Bonds16

About 1-[butyl(2-methylpropoxy)phosphoryl]oxytridec-2-yne

1-[butyl(2-methylpropoxy)phosphoryl]oxytridec-2-yne (PubChem CID 91716184) has the molecular formula C21H41O3P and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-[butyl(2-methylpropoxy)phosphoryl]oxytridec-2-yne.

Molecular Properties

Compound Name1-[butyl(2-methylpropoxy)phosphoryl]oxytridec-2-yne
PubChem CID91716184
Molecular FormulaC21H41O3P
Molecular Weight372.53 g/mol
Exact Mass372.28
IUPAC Name1-[butyl(2-methylpropoxy)phosphoryl]oxytridec-2-yne
SMILESCCCCCCCCCCC#CCOP(=O)(CCCC)OCC(C)C
InChIInChI=1S/C21H41O3P/c1-5-7-9-10-11-12-13-14-15-16-17-18-23-25(22,19-8-6-2)24-20-21(3)4/h21H,5-15,18-20H2,1-4H3
InChIKeyOAPSHRHIYDPKFR-UHFFFAOYSA-N
XLogP7.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 57.20
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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Related Compounds

1-[butyl(ethoxy)phosphoryl]oxytridec-2-yne
CID 91724498
1-[butyl(hexoxy)phosphoryl]oxytridec-2-yne
CID 91716571
1-[bis(2-methylpropoxy)phosphoryl]hexadecane
CID 172712783
1-[butyl(2-methylpropoxy)phosphoryl]oxydodecane
CID 91716241
1-[butyl(2-methylpropoxy)phosphoryl]oxyoctadecane
CID 91716506
1-[butyl(2-methylpropoxy)phosphoryl]oxypentadecane
CID 91716510
1-[butyl-(4-methoxy-2-methylbutoxy)phosphoryl]oxy-4-methoxy-2-methylbutane
CID 91701478
1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589
18,21-dimethyloctacos-12-yne
CID 22224150
1-[butyl(pentoxy)phosphoryl]oxypentadecane
CID 91716553
1-[butyl(hexoxy)phosphoryl]oxyhexadecane
CID 91716578
1-[(2-methylpropan-2-yl)oxy]dec-2-yne
CID 102173268

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(2-methylpropoxy)phosphoryl]oxytridec-2-yne?
The IUPAC name of 1-[butyl(2-methylpropoxy)phosphoryl]oxytridec-2-yne (CID 91716184) is 1-[butyl(2-methylpropoxy)phosphoryl]oxytridec-2-yne.
What is the SMILES notation for 1-[butyl(2-methylpropoxy)phosphoryl]oxytridec-2-yne?
The canonical SMILES for 1-[butyl(2-methylpropoxy)phosphoryl]oxytridec-2-yne is CCCCCCCCCCC#CCOP(=O)(CCCC)OCC(C)C.
What is the InChIKey of 1-[butyl(2-methylpropoxy)phosphoryl]oxytridec-2-yne?
The InChIKey is OAPSHRHIYDPKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41O3P/c1-5-7-9-10-11-12-13-14-15-16-17-18-23-25(22,19-8-6-2)24-20-21(3)4/h21H,5-15,18-20H2,1-4H3.
What are the key properties of 1-[butyl(2-methylpropoxy)phosphoryl]oxytridec-2-yne?
1-[butyl(2-methylpropoxy)phosphoryl]oxytridec-2-yne has a molecular weight of 372.53 g/mol, XLogP of 7.20, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(2-methylpropoxy)phosphoryl]oxytridec-2-yne is sourced from PubChem (CID 91716184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).