6-carboxyhexan-3-yl(triphenyl)phosphanium

C25H28O2P+ — CID 88734321

IUPAC6-carboxyhexan-3-yl(triphenyl)phosphanium
SMILESCCC(CCCC(=O)O)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27O2P/c1-2-21(19-12-20-25(26)27)28(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24/h3-11,13-18,21H,2,12,19-20H2,1H3/p+1
InChIKeyVYKGWJADUSRIAY-UHFFFAOYSA-O
MW391.47 g/mol
LogP5.01
Rot. Bonds9

About 6-carboxyhexan-3-yl(triphenyl)phosphanium

6-carboxyhexan-3-yl(triphenyl)phosphanium (PubChem CID 88734321) has the molecular formula C25H28O2P+ and a molecular weight of 391.47 g/mol. Its IUPAC name is 6-carboxyhexan-3-yl(triphenyl)phosphanium.

Molecular Properties

Compound Name6-carboxyhexan-3-yl(triphenyl)phosphanium
PubChem CID88734321
Molecular FormulaC25H28O2P+
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name6-carboxyhexan-3-yl(triphenyl)phosphanium
SMILESCCC(CCCC(=O)O)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27O2P/c1-2-21(19-12-20-25(26)27)28(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24/h3-11,13-18,21H,2,12,19-20H2,1H3/p+1
InChIKeyVYKGWJADUSRIAY-UHFFFAOYSA-O
XLogP5.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bromomethane;6-carboxyhexyl(triphenyl)phosphanium
CID 177012688
9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035
7-carboxyheptyl-dimethyl-phenylphosphanium bromide
CID 135362418
5-phenylnonanedioic acid
CID 54103206
benzoic acid;bis(5-methylhexanoic acid)
CID 68983380
2-carboxyethyl(triphenyl)phosphanium;hydrochloride
CID 87824769
5-bromo-5-phenylpentanoic acid
CID 174858341
octanoic acid;triphenylphosphane;hydrobromide
CID 173304615
7-phenylmethoxycarbonylnonanoic acid
CID 154313414
pentanedioic acid;toluene
CID 159822689
(5R)-5-hydroxyheptanoic acid
CID 14029725
[(2R)-1-carboxypropan-2-yl]-triphenylphosphanium
CID 139198951

Frequently Asked Questions

What is the IUPAC name of 6-carboxyhexan-3-yl(triphenyl)phosphanium?
The IUPAC name of 6-carboxyhexan-3-yl(triphenyl)phosphanium (CID 88734321) is 6-carboxyhexan-3-yl(triphenyl)phosphanium.
What is the SMILES notation for 6-carboxyhexan-3-yl(triphenyl)phosphanium?
The canonical SMILES for 6-carboxyhexan-3-yl(triphenyl)phosphanium is CCC(CCCC(=O)O)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-carboxyhexan-3-yl(triphenyl)phosphanium?
The InChIKey is VYKGWJADUSRIAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27O2P/c1-2-21(19-12-20-25(26)27)28(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24/h3-11,13-18,21H,2,12,19-20H2,1H3/p+1.
What are the key properties of 6-carboxyhexan-3-yl(triphenyl)phosphanium?
6-carboxyhexan-3-yl(triphenyl)phosphanium has a molecular weight of 391.47 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carboxyhexan-3-yl(triphenyl)phosphanium is sourced from PubChem (CID 88734321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).