prop-2-enoic acid;trioctylphosphane

C27H55O2P — CID 158882844

IUPACprop-2-enoic acid;trioctylphosphane
SMILESC=CC(=O)O.CCCCCCCCP(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C24H51P.C3H4O2/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-2-3(4)5/h4-24H2,1-3H3;2H,1H2,(H,4,5)
InChIKeyJDFZVUZPUGENPT-UHFFFAOYSA-N
MW442.71 g/mol
LogP9.81
Rot. Bonds22

About prop-2-enoic acid;trioctylphosphane

prop-2-enoic acid;trioctylphosphane (PubChem CID 158882844) has the molecular formula C27H55O2P and a molecular weight of 442.71 g/mol. Its IUPAC name is prop-2-enoic acid;trioctylphosphane.

Molecular Properties

Compound Nameprop-2-enoic acid;trioctylphosphane
PubChem CID158882844
Molecular FormulaC27H55O2P
Molecular Weight442.71 g/mol
Exact Mass442.39
IUPAC Nameprop-2-enoic acid;trioctylphosphane
SMILESC=CC(=O)O.CCCCCCCCP(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C24H51P.C3H4O2/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-2-3(4)5/h4-24H2,1-3H3;2H,1H2,(H,4,5)
InChIKeyJDFZVUZPUGENPT-UHFFFAOYSA-N
XLogP9.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.71
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

heptadecane;prop-2-enoic acid
CID 158681422
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
carbonic acid;trioctylphosphane
CID 174362126
pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane
CID 158659155
hexadecan-1-ol;bis(prop-2-enoic acid)
CID 175738657
octadecan-1-ol;prop-2-enoic acid
CID 88814637
3-[2-carboxyethyl(dodecyl)phosphanyl]propanoic acid
CID 88838976
dodecan-1-amine;prop-2-enoic acid
CID 87328751
octadecan-1-amine;prop-2-enoic acid
CID 10427444
4-dihexylphosphanylbutyl(dihexyl)phosphane
CID 90109945
hexyl-octyl-pentylphosphane
CID 90108526
octadecanoic acid;bis(prop-2-enoic acid);zinc
CID 173129108

Frequently Asked Questions

What is the IUPAC name of prop-2-enoic acid;trioctylphosphane?
The IUPAC name of prop-2-enoic acid;trioctylphosphane (CID 158882844) is prop-2-enoic acid;trioctylphosphane.
What is the SMILES notation for prop-2-enoic acid;trioctylphosphane?
The canonical SMILES for prop-2-enoic acid;trioctylphosphane is C=CC(=O)O.CCCCCCCCP(CCCCCCCC)CCCCCCCC.
What is the InChIKey of prop-2-enoic acid;trioctylphosphane?
The InChIKey is JDFZVUZPUGENPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51P.C3H4O2/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-2-3(4)5/h4-24H2,1-3H3;2H,1H2,(H,4,5).
What are the key properties of prop-2-enoic acid;trioctylphosphane?
prop-2-enoic acid;trioctylphosphane has a molecular weight of 442.71 g/mol, XLogP of 9.81, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoic acid;trioctylphosphane is sourced from PubChem (CID 158882844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).