octanoic acid;trihexyl(tetradecyl)phosphanium

C40H84O2P+ — CID 175390516

IUPACoctanoic acid;trihexyl(tetradecyl)phosphanium
SMILESCCCCCCCC(=O)O.CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C32H68P.C8H16O2/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;1-2-3-4-5-6-7-8(9)10/h5-32H2,1-4H3;2-7H2,1H3,(H,9,10)/q+1;
InChIKeyLCWFUAYIWUACQG-UHFFFAOYSA-N
MW628.08 g/mol
LogP14.88
Rot. Bonds34

About octanoic acid;trihexyl(tetradecyl)phosphanium

octanoic acid;trihexyl(tetradecyl)phosphanium (PubChem CID 175390516) has the molecular formula C40H84O2P+ and a molecular weight of 628.08 g/mol. Its IUPAC name is octanoic acid;trihexyl(tetradecyl)phosphanium.

Molecular Properties

Compound Nameoctanoic acid;trihexyl(tetradecyl)phosphanium
PubChem CID175390516
Molecular FormulaC40H84O2P+
Molecular Weight628.08 g/mol
Exact Mass627.62
IUPAC Nameoctanoic acid;trihexyl(tetradecyl)phosphanium
SMILESCCCCCCCC(=O)O.CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C32H68P.C8H16O2/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;1-2-3-4-5-6-7-8(9)10/h5-32H2,1-4H3;2-7H2,1H3,(H,9,10)/q+1;
InChIKeyLCWFUAYIWUACQG-UHFFFAOYSA-N
XLogP14.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.08
LogP ≤ 514.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-17-carboxyheptadec-9-enyl]-trioctylphosphanium
CID 87530983
dodecanoic acid
CID 158187269
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
henicosane;tricosanoic acid
CID 175935357

Frequently Asked Questions

What is the IUPAC name of octanoic acid;trihexyl(tetradecyl)phosphanium?
The IUPAC name of octanoic acid;trihexyl(tetradecyl)phosphanium (CID 175390516) is octanoic acid;trihexyl(tetradecyl)phosphanium.
What is the SMILES notation for octanoic acid;trihexyl(tetradecyl)phosphanium?
The canonical SMILES for octanoic acid;trihexyl(tetradecyl)phosphanium is CCCCCCCC(=O)O.CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.
What is the InChIKey of octanoic acid;trihexyl(tetradecyl)phosphanium?
The InChIKey is LCWFUAYIWUACQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H68P.C8H16O2/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;1-2-3-4-5-6-7-8(9)10/h5-32H2,1-4H3;2-7H2,1H3,(H,9,10)/q+1;.
What are the key properties of octanoic acid;trihexyl(tetradecyl)phosphanium?
octanoic acid;trihexyl(tetradecyl)phosphanium has a molecular weight of 628.08 g/mol, XLogP of 14.88, 34 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octanoic acid;trihexyl(tetradecyl)phosphanium is sourced from PubChem (CID 175390516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).