butane;oxido-oxo-(3-tridec-1-ynylphenoxy)phosphanium

C23H37O3P — CID 22420317

IUPACbutane;oxido-oxo-(3-tridec-1-ynylphenoxy)phosphanium
SMILESCCCC.CCCCCCCCCCCC#Cc1cccc(O[P+](=O)[O-])c1
InChIInChI=1S/C19H27O3P.C4H10/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-15-13-16-19(17-18)22-23(20)21;1-3-4-2/h13,15-17H,2-11H2,1H3;3-4H2,1-2H3
InChIKeyZDVVBJCDLCKYAI-UHFFFAOYSA-N
MW392.52 g/mol
LogP7.16
Rot. Bonds12

About butane;oxido-oxo-(3-tridec-1-ynylphenoxy)phosphanium

butane;oxido-oxo-(3-tridec-1-ynylphenoxy)phosphanium (PubChem CID 22420317) has the molecular formula C23H37O3P and a molecular weight of 392.52 g/mol. Its IUPAC name is butane;oxido-oxo-(3-tridec-1-ynylphenoxy)phosphanium.

Molecular Properties

Compound Namebutane;oxido-oxo-(3-tridec-1-ynylphenoxy)phosphanium
PubChem CID22420317
Molecular FormulaC23H37O3P
Molecular Weight392.52 g/mol
Exact Mass392.25
IUPAC Namebutane;oxido-oxo-(3-tridec-1-ynylphenoxy)phosphanium
SMILESCCCC.CCCCCCCCCCCC#Cc1cccc(O[P+](=O)[O-])c1
InChIInChI=1S/C19H27O3P.C4H10/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-15-13-16-19(17-18)22-23(20)21;1-3-4-2/h13,15-17H,2-11H2,1H3;3-4H2,1-2H3
InChIKeyZDVVBJCDLCKYAI-UHFFFAOYSA-N
XLogP7.16
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 57.16
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-bromo-3-non-1-ynylbenzene
CID 155367802
(3,4-diaminophenyl) (3-oct-1-ynylphenyl) carbonate
CID 59572119
4-(3-heptoxyphenyl)but-3-yn-1-ol
CID 54923421
4-(3-hexoxyphenyl)but-3-yn-1-ol
CID 54923468
tridec-1-ynylbenzene
CID 19991064
[2-(carboxyoxymethyl)-5-(3-oct-1-ynylphenoxy)pentyl] hydrogen carbonate
CID 70446708
2-(3-dodec-1-ynylphenoxy)terephthalic acid
CID 139997277
ethane;non-1-ynylbenzene
CID 143616673
3-hex-1-ynylbenzonitrile
CID 86099197
N-(4-oct-1-ynyl-2-phenoxyphenyl)methanesulfonamide
CID 102048930
1-hept-1-ynyl-4-phenoxybenzene
CID 146003733
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476

Frequently Asked Questions

What is the IUPAC name of butane;oxido-oxo-(3-tridec-1-ynylphenoxy)phosphanium?
The IUPAC name of butane;oxido-oxo-(3-tridec-1-ynylphenoxy)phosphanium (CID 22420317) is butane;oxido-oxo-(3-tridec-1-ynylphenoxy)phosphanium.
What is the SMILES notation for butane;oxido-oxo-(3-tridec-1-ynylphenoxy)phosphanium?
The canonical SMILES for butane;oxido-oxo-(3-tridec-1-ynylphenoxy)phosphanium is CCCC.CCCCCCCCCCCC#Cc1cccc(O[P+](=O)[O-])c1.
What is the InChIKey of butane;oxido-oxo-(3-tridec-1-ynylphenoxy)phosphanium?
The InChIKey is ZDVVBJCDLCKYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27O3P.C4H10/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-15-13-16-19(17-18)22-23(20)21;1-3-4-2/h13,15-17H,2-11H2,1H3;3-4H2,1-2H3.
What are the key properties of butane;oxido-oxo-(3-tridec-1-ynylphenoxy)phosphanium?
butane;oxido-oxo-(3-tridec-1-ynylphenoxy)phosphanium has a molecular weight of 392.52 g/mol, XLogP of 7.16, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;oxido-oxo-(3-tridec-1-ynylphenoxy)phosphanium is sourced from PubChem (CID 22420317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).