2-(tributyl-λ5-phosphanylidene)propanedioic acid

C15H29O4P — CID 87547445

IUPAC2-(tributyl-λ5-phosphanylidene)propanedioic acid
SMILESCCCCP(CCCC)(CCCC)=C(C(=O)O)C(=O)O
InChIInChI=1S/C15H29O4P/c1-4-7-10-20(11-8-5-2,12-9-6-3)13(14(16)17)15(18)19/h4-12H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyJHPFSQZQCGATEM-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.75
Rot. Bonds11

About 2-(tributyl-λ5-phosphanylidene)propanedioic acid

2-(tributyl-λ5-phosphanylidene)propanedioic acid (PubChem CID 87547445) has the molecular formula C15H29O4P and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-(tributyl-λ5-phosphanylidene)propanedioic acid.

Molecular Properties

Compound Name2-(tributyl-λ5-phosphanylidene)propanedioic acid
PubChem CID87547445
Molecular FormulaC15H29O4P
Molecular Weight304.37 g/mol
Exact Mass304.18
IUPAC Name2-(tributyl-λ5-phosphanylidene)propanedioic acid
SMILESCCCCP(CCCC)(CCCC)=C(C(=O)O)C(=O)O
InChIInChI=1S/C15H29O4P/c1-4-7-10-20(11-8-5-2,12-9-6-3)13(14(16)17)15(18)19/h4-12H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyJHPFSQZQCGATEM-UHFFFAOYSA-N
XLogP3.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

oxalic acid;pentane
CID 158926498
icosane;oxalic acid
CID 175691290
carbonic acid;bis(hexane)
CID 173367789
[butyl(propyl)phosphoryl]formic acid
CID 87461949
2-(tributyl-lambda5-phosphanylidene)butanal
CID 15633968
2-(hydroxymethylidene)hexanoic acid
CID 87593168
(2Z)-2-(hydroxymethylidene)heptanoic acid
CID 23213326
acetic acid;nonane
CID 174272180
acetic acid;decane
CID 172853582
butylphosphonic acid;neodymium
CID 134499527
butyl(methyl)phosphinic acid
CID 10909622
(2Z)-2-ethylideneicosanoic acid
CID 130276561

Frequently Asked Questions

What is the IUPAC name of 2-(tributyl-λ5-phosphanylidene)propanedioic acid?
The IUPAC name of 2-(tributyl-λ5-phosphanylidene)propanedioic acid (CID 87547445) is 2-(tributyl-λ5-phosphanylidene)propanedioic acid.
What is the SMILES notation for 2-(tributyl-λ5-phosphanylidene)propanedioic acid?
The canonical SMILES for 2-(tributyl-λ5-phosphanylidene)propanedioic acid is CCCCP(CCCC)(CCCC)=C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(tributyl-λ5-phosphanylidene)propanedioic acid?
The InChIKey is JHPFSQZQCGATEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29O4P/c1-4-7-10-20(11-8-5-2,12-9-6-3)13(14(16)17)15(18)19/h4-12H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-(tributyl-λ5-phosphanylidene)propanedioic acid?
2-(tributyl-λ5-phosphanylidene)propanedioic acid has a molecular weight of 304.37 g/mol, XLogP of 3.75, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tributyl-λ5-phosphanylidene)propanedioic acid is sourced from PubChem (CID 87547445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).