(4-dec-1-ynylphenyl)phosphonic acid;methane

C17H27O3P — CID 161073886

IUPAC(4-dec-1-ynylphenyl)phosphonic acid;methane
SMILESC.CCCCCCCCC#Cc1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C16H23O3P.CH4/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)20(17,18)19;/h11-14H,2-8H2,1H3,(H2,17,18,19);1H4
InChIKeyUEZWZTDAXIJTHG-UHFFFAOYSA-N
MW310.37 g/mol
LogP4.23
Rot. Bonds7

About (4-dec-1-ynylphenyl)phosphonic acid;methane

(4-dec-1-ynylphenyl)phosphonic acid;methane (PubChem CID 161073886) has the molecular formula C17H27O3P and a molecular weight of 310.37 g/mol. Its IUPAC name is (4-dec-1-ynylphenyl)phosphonic acid;methane.

Molecular Properties

Compound Name(4-dec-1-ynylphenyl)phosphonic acid;methane
PubChem CID161073886
Molecular FormulaC17H27O3P
Molecular Weight310.37 g/mol
Exact Mass310.17
IUPAC Name(4-dec-1-ynylphenyl)phosphonic acid;methane
SMILESC.CCCCCCCCC#Cc1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C16H23O3P.CH4/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)20(17,18)19;/h11-14H,2-8H2,1H3,(H2,17,18,19);1H4
InChIKeyUEZWZTDAXIJTHG-UHFFFAOYSA-N
XLogP4.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

(4-but-1-ynylphenyl)phosphonic acid
CID 138723166
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
1-chloro-4-dodec-1-ynylbenzene
CID 146003040
tridec-1-ynylbenzene
CID 19991064
ethane;non-1-ynylbenzene
CID 143616673
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
1-non-1-ynyl-4-propan-2-ylbenzene
CID 146003569
(4-pentadecylphenyl)phosphonic acid
CID 68995736
1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 14439222
1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene
CID 146002768
5-N,6-N-bis(4-docos-1-ynylphenyl)undecane-5,6-diimine
CID 87911895
4-hept-1-ynyl-1,2-dimethylbenzene
CID 146003285

Frequently Asked Questions

What is the IUPAC name of (4-dec-1-ynylphenyl)phosphonic acid;methane?
The IUPAC name of (4-dec-1-ynylphenyl)phosphonic acid;methane (CID 161073886) is (4-dec-1-ynylphenyl)phosphonic acid;methane.
What is the SMILES notation for (4-dec-1-ynylphenyl)phosphonic acid;methane?
The canonical SMILES for (4-dec-1-ynylphenyl)phosphonic acid;methane is C.CCCCCCCCC#Cc1ccc(P(=O)(O)O)cc1.
What is the InChIKey of (4-dec-1-ynylphenyl)phosphonic acid;methane?
The InChIKey is UEZWZTDAXIJTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23O3P.CH4/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)20(17,18)19;/h11-14H,2-8H2,1H3,(H2,17,18,19);1H4.
What are the key properties of (4-dec-1-ynylphenyl)phosphonic acid;methane?
(4-dec-1-ynylphenyl)phosphonic acid;methane has a molecular weight of 310.37 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dec-1-ynylphenyl)phosphonic acid;methane is sourced from PubChem (CID 161073886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).