3-[tributyl(iodo)-λ5-phosphanyl]propyl 2-methylprop-2-enoate

C19H38IO2P — CID 139809161

IUPAC3-[tributyl(iodo)-λ5-phosphanyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCP(I)(CCCC)(CCCC)CCCC
InChIInChI=1S/C19H38IO2P/c1-6-9-14-23(20,15-10-7-2,16-11-8-3)17-12-13-22-19(21)18(4)5/h4,6-17H2,1-3,5H3
InChIKeyDZPBSKUGRJRSQA-UHFFFAOYSA-N
MW456.39 g/mol
LogP6.80
Rot. Bonds14

About 3-[tributyl(iodo)-λ5-phosphanyl]propyl 2-methylprop-2-enoate

3-[tributyl(iodo)-λ5-phosphanyl]propyl 2-methylprop-2-enoate (PubChem CID 139809161) has the molecular formula C19H38IO2P and a molecular weight of 456.39 g/mol. Its IUPAC name is 3-[tributyl(iodo)-λ5-phosphanyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[tributyl(iodo)-λ5-phosphanyl]propyl 2-methylprop-2-enoate
PubChem CID139809161
Molecular FormulaC19H38IO2P
Molecular Weight456.39 g/mol
Exact Mass456.17
IUPAC Name3-[tributyl(iodo)-λ5-phosphanyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCP(I)(CCCC)(CCCC)CCCC
InChIInChI=1S/C19H38IO2P/c1-6-9-14-23(20,15-10-7-2,16-11-8-3)17-12-13-22-19(21)18(4)5/h4,6-17H2,1-3,5H3
InChIKeyDZPBSKUGRJRSQA-UHFFFAOYSA-N
XLogP6.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.39
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;ethene
CID 158758814
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190

Frequently Asked Questions

What is the IUPAC name of 3-[tributyl(iodo)-λ5-phosphanyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[tributyl(iodo)-λ5-phosphanyl]propyl 2-methylprop-2-enoate (CID 139809161) is 3-[tributyl(iodo)-λ5-phosphanyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[tributyl(iodo)-λ5-phosphanyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[tributyl(iodo)-λ5-phosphanyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCP(I)(CCCC)(CCCC)CCCC.
What is the InChIKey of 3-[tributyl(iodo)-λ5-phosphanyl]propyl 2-methylprop-2-enoate?
The InChIKey is DZPBSKUGRJRSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38IO2P/c1-6-9-14-23(20,15-10-7-2,16-11-8-3)17-12-13-22-19(21)18(4)5/h4,6-17H2,1-3,5H3.
What are the key properties of 3-[tributyl(iodo)-λ5-phosphanyl]propyl 2-methylprop-2-enoate?
3-[tributyl(iodo)-λ5-phosphanyl]propyl 2-methylprop-2-enoate has a molecular weight of 456.39 g/mol, XLogP of 6.80, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tributyl(iodo)-λ5-phosphanyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 139809161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).