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

C19H37O3P — CID 91724498

IUPAC1-[butyl(ethoxy)phosphoryl]oxytridec-2-yne
SMILESCCCCCCCCCCC#CCOP(=O)(CCCC)OCC
InChIInChI=1S/C19H37O3P/c1-4-7-9-10-11-12-13-14-15-16-17-18-22-23(20,21-6-3)19-8-5-2/h4-15,18-19H2,1-3H3
InChIKeyWMAMTUUZQQYXMQ-UHFFFAOYSA-N
MW344.48 g/mol
LogP6.57
Rot. Bonds15

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

1-[butyl(ethoxy)phosphoryl]oxytridec-2-yne (PubChem CID 91724498) has the molecular formula C19H37O3P and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[butyl(ethoxy)phosphoryl]oxytridec-2-yne.

Molecular Properties

Compound Name1-[butyl(ethoxy)phosphoryl]oxytridec-2-yne
PubChem CID91724498
Molecular FormulaC19H37O3P
Molecular Weight344.48 g/mol
Exact Mass344.25
IUPAC Name1-[butyl(ethoxy)phosphoryl]oxytridec-2-yne
SMILESCCCCCCCCCCC#CCOP(=O)(CCCC)OCC
InChIInChI=1S/C19H37O3P/c1-4-7-9-10-11-12-13-14-15-16-17-18-22-23(20,21-6-3)19-8-5-2/h4-15,18-19H2,1-3H3
InChIKeyWMAMTUUZQQYXMQ-UHFFFAOYSA-N
XLogP6.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.48
LogP ≤ 56.57
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(hexoxy)phosphoryl]oxytridec-2-yne
CID 91716571
1-[butyl(2-methylpropoxy)phosphoryl]oxytridec-2-yne
CID 91716184
1-diethoxyphosphoryldecane
CID 2773697
1-diethoxyphosphorylundecane
CID 57360026
1-[ethoxy(methoxy)phosphoryl]butane
CID 86081258
1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589
1-[butyl(pentoxy)phosphoryl]oxypentadecane
CID 91716553
1-[butyl(hexoxy)phosphoryl]oxyhexadecane
CID 91716578
5-diethoxyphosphorylpentanenitrile
CID 54374059
1-[(2-methylpropan-2-yl)oxy]dec-2-yne
CID 102173268
1-[butoxy(butyl)phosphoryl]oxyheptane
CID 88847148
henicos-8-yne
CID 22224321

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(ethoxy)phosphoryl]oxytridec-2-yne?
The IUPAC name of 1-[butyl(ethoxy)phosphoryl]oxytridec-2-yne (CID 91724498) is 1-[butyl(ethoxy)phosphoryl]oxytridec-2-yne.
What is the SMILES notation for 1-[butyl(ethoxy)phosphoryl]oxytridec-2-yne?
The canonical SMILES for 1-[butyl(ethoxy)phosphoryl]oxytridec-2-yne is CCCCCCCCCCC#CCOP(=O)(CCCC)OCC.
What is the InChIKey of 1-[butyl(ethoxy)phosphoryl]oxytridec-2-yne?
The InChIKey is WMAMTUUZQQYXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37O3P/c1-4-7-9-10-11-12-13-14-15-16-17-18-22-23(20,21-6-3)19-8-5-2/h4-15,18-19H2,1-3H3.
What are the key properties of 1-[butyl(ethoxy)phosphoryl]oxytridec-2-yne?
1-[butyl(ethoxy)phosphoryl]oxytridec-2-yne has a molecular weight of 344.48 g/mol, XLogP of 6.57, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(ethoxy)phosphoryl]oxytridec-2-yne is sourced from PubChem (CID 91724498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).