[(Z)-17-carboxyheptadec-9-enyl]-trioctylphosphanium

C42H84O2P+ — CID 87530983

IUPAC[(Z)-17-carboxyheptadec-9-enyl]-trioctylphosphanium
SMILESCCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C42H83O2P/c1-4-7-10-13-28-33-38-45(39-34-29-14-11-8-5-2,40-35-30-15-12-9-6-3)41-36-31-26-24-22-20-18-16-17-19-21-23-25-27-32-37-42(43)44/h16-17H,4-15,18-41H2,1-3H3/p+1/b17-16-
InChIKeySGQYNJNFMCJJAM-MSUUIHNZSA-O
MW652.11 g/mol
LogP15.19
Rot. Bonds38

About [(Z)-17-carboxyheptadec-9-enyl]-trioctylphosphanium

[(Z)-17-carboxyheptadec-9-enyl]-trioctylphosphanium (PubChem CID 87530983) has the molecular formula C42H84O2P+ and a molecular weight of 652.11 g/mol. Its IUPAC name is [(Z)-17-carboxyheptadec-9-enyl]-trioctylphosphanium.

Molecular Properties

Compound Name[(Z)-17-carboxyheptadec-9-enyl]-trioctylphosphanium
PubChem CID87530983
Molecular FormulaC42H84O2P+
Molecular Weight652.11 g/mol
Exact Mass651.62
IUPAC Name[(Z)-17-carboxyheptadec-9-enyl]-trioctylphosphanium
SMILESCCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C42H83O2P/c1-4-7-10-13-28-33-38-45(39-34-29-14-11-8-5-2,40-35-30-15-12-9-6-3)41-36-31-26-24-22-20-18-16-17-19-21-23-25-27-32-37-42(43)44/h16-17H,4-15,18-41H2,1-3H3/p+1/b17-16-
InChIKeySGQYNJNFMCJJAM-MSUUIHNZSA-O
XLogP15.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds38
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.11
LogP ≤ 515.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

triacont-6-enoic acid
CID 169276816
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
octanoic acid;trihexyl(tetradecyl)phosphanium
CID 175390516
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352

Frequently Asked Questions

What is the IUPAC name of [(Z)-17-carboxyheptadec-9-enyl]-trioctylphosphanium?
The IUPAC name of [(Z)-17-carboxyheptadec-9-enyl]-trioctylphosphanium (CID 87530983) is [(Z)-17-carboxyheptadec-9-enyl]-trioctylphosphanium.
What is the SMILES notation for [(Z)-17-carboxyheptadec-9-enyl]-trioctylphosphanium?
The canonical SMILES for [(Z)-17-carboxyheptadec-9-enyl]-trioctylphosphanium is CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC(=O)O.
What is the InChIKey of [(Z)-17-carboxyheptadec-9-enyl]-trioctylphosphanium?
The InChIKey is SGQYNJNFMCJJAM-MSUUIHNZSA-O. The full InChI is InChI=1S/C42H83O2P/c1-4-7-10-13-28-33-38-45(39-34-29-14-11-8-5-2,40-35-30-15-12-9-6-3)41-36-31-26-24-22-20-18-16-17-19-21-23-25-27-32-37-42(43)44/h16-17H,4-15,18-41H2,1-3H3/p+1/b17-16-.
What are the key properties of [(Z)-17-carboxyheptadec-9-enyl]-trioctylphosphanium?
[(Z)-17-carboxyheptadec-9-enyl]-trioctylphosphanium has a molecular weight of 652.11 g/mol, XLogP of 15.19, 38 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-17-carboxyheptadec-9-enyl]-trioctylphosphanium is sourced from PubChem (CID 87530983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).