propanedioic acid;tetrabutylphosphanium

C19H40O4P+ — CID 87768954

IUPACpropanedioic acid;tetrabutylphosphanium
SMILESCCCC[P+](CCCC)(CCCC)CCCC.O=C(O)CC(=O)O
InChIInChI=1S/C16H36P.C3H4O4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;4-2(5)1-3(6)7/h5-16H2,1-4H3;1H2,(H,4,5)(H,6,7)/q+1;
InChIKeyYTZCALRIUFUBIL-UHFFFAOYSA-N
MW363.50 g/mol
LogP5.75
Rot. Bonds14

About propanedioic acid;tetrabutylphosphanium

propanedioic acid;tetrabutylphosphanium (PubChem CID 87768954) has the molecular formula C19H40O4P+ and a molecular weight of 363.50 g/mol. Its IUPAC name is propanedioic acid;tetrabutylphosphanium.

Molecular Properties

Compound Namepropanedioic acid;tetrabutylphosphanium
PubChem CID87768954
Molecular FormulaC19H40O4P+
Molecular Weight363.50 g/mol
Exact Mass363.27
IUPAC Namepropanedioic acid;tetrabutylphosphanium
SMILESCCCC[P+](CCCC)(CCCC)CCCC.O=C(O)CC(=O)O
InChIInChI=1S/C16H36P.C3H4O4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;4-2(5)1-3(6)7/h5-16H2,1-4H3;1H2,(H,4,5)(H,6,7)/q+1;
InChIKeyYTZCALRIUFUBIL-UHFFFAOYSA-N
XLogP5.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.75
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

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CID 139200490
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CID 87779051
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CID 102322083
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CID 159655979
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CID 175390516
tetrabutylphosphanium;tin(4+)
CID 160650774
butan-1-ol;propanedioic acid
CID 174602760
lithium;potassium;hydride;8-methanidylicosane;propanedioic acid
CID 174967705
1-iodobutane;propanedioic acid
CID 174513661
stibane;tetrabutylphosphanium;hexahydrofluoride
CID 172998203
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CID 59839708
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CID 11823303

Frequently Asked Questions

What is the IUPAC name of propanedioic acid;tetrabutylphosphanium?
The IUPAC name of propanedioic acid;tetrabutylphosphanium (CID 87768954) is propanedioic acid;tetrabutylphosphanium.
What is the SMILES notation for propanedioic acid;tetrabutylphosphanium?
The canonical SMILES for propanedioic acid;tetrabutylphosphanium is CCCC[P+](CCCC)(CCCC)CCCC.O=C(O)CC(=O)O.
What is the InChIKey of propanedioic acid;tetrabutylphosphanium?
The InChIKey is YTZCALRIUFUBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36P.C3H4O4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;4-2(5)1-3(6)7/h5-16H2,1-4H3;1H2,(H,4,5)(H,6,7)/q+1;.
What are the key properties of propanedioic acid;tetrabutylphosphanium?
propanedioic acid;tetrabutylphosphanium has a molecular weight of 363.50 g/mol, XLogP of 5.75, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propanedioic acid;tetrabutylphosphanium is sourced from PubChem (CID 87768954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).