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

C23H45O3P — CID 91716571

IUPAC1-[butyl(hexoxy)phosphoryl]oxytridec-2-yne
SMILESCCCCCCCCCCC#CCOP(=O)(CCCC)OCCCCCC
InChIInChI=1S/C23H45O3P/c1-4-7-10-12-13-14-15-16-17-18-20-22-26-27(24,23-9-6-3)25-21-19-11-8-5-2/h4-17,19,21-23H2,1-3H3
InChIKeyGRSARTLULBPPFD-UHFFFAOYSA-N
MW400.58 g/mol
LogP8.13
Rot. Bonds19

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

1-[butyl(hexoxy)phosphoryl]oxytridec-2-yne (PubChem CID 91716571) has the molecular formula C23H45O3P and a molecular weight of 400.58 g/mol. Its IUPAC name is 1-[butyl(hexoxy)phosphoryl]oxytridec-2-yne.

Molecular Properties

Compound Name1-[butyl(hexoxy)phosphoryl]oxytridec-2-yne
PubChem CID91716571
Molecular FormulaC23H45O3P
Molecular Weight400.58 g/mol
Exact Mass400.31
IUPAC Name1-[butyl(hexoxy)phosphoryl]oxytridec-2-yne
SMILESCCCCCCCCCCC#CCOP(=O)(CCCC)OCCCCCC
InChIInChI=1S/C23H45O3P/c1-4-7-10-12-13-14-15-16-17-18-20-22-26-27(24,23-9-6-3)25-21-19-11-8-5-2/h4-17,19,21-23H2,1-3H3
InChIKeyGRSARTLULBPPFD-UHFFFAOYSA-N
XLogP8.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.58
LogP ≤ 58.13
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(2-methylpropoxy)phosphoryl]oxytridec-2-yne
CID 91716184
1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589
1-[butyl(pentoxy)phosphoryl]oxypentadecane
CID 91716553
1-[butyl(hexoxy)phosphoryl]oxyhexadecane
CID 91716578
1-[butoxy(butyl)phosphoryl]oxyheptane
CID 88847148
1-dihexoxyphosphoryltetradecane
CID 151638840
1-didecoxyphosphoryltetradecane
CID 151616748
1-dioctoxyphosphoryldecane
CID 141369437
1-diheptoxyphosphoryloctadecane
CID 153322672
1-dibutoxyphosphoryloctacosane
CID 141204672
1-[butyl(2,2-dimethylpropoxy)phosphoryl]oxyheptadecane
CID 91716431

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(hexoxy)phosphoryl]oxytridec-2-yne?
The IUPAC name of 1-[butyl(hexoxy)phosphoryl]oxytridec-2-yne (CID 91716571) is 1-[butyl(hexoxy)phosphoryl]oxytridec-2-yne.
What is the SMILES notation for 1-[butyl(hexoxy)phosphoryl]oxytridec-2-yne?
The canonical SMILES for 1-[butyl(hexoxy)phosphoryl]oxytridec-2-yne is CCCCCCCCCCC#CCOP(=O)(CCCC)OCCCCCC.
What is the InChIKey of 1-[butyl(hexoxy)phosphoryl]oxytridec-2-yne?
The InChIKey is GRSARTLULBPPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45O3P/c1-4-7-10-12-13-14-15-16-17-18-20-22-26-27(24,23-9-6-3)25-21-19-11-8-5-2/h4-17,19,21-23H2,1-3H3.
What are the key properties of 1-[butyl(hexoxy)phosphoryl]oxytridec-2-yne?
1-[butyl(hexoxy)phosphoryl]oxytridec-2-yne has a molecular weight of 400.58 g/mol, XLogP of 8.13, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(hexoxy)phosphoryl]oxytridec-2-yne is sourced from PubChem (CID 91716571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).