octanoic acid;triphenylphosphane;hydrobromide

C26H32BrO2P — CID 173304615

IUPACoctanoic acid;triphenylphosphane;hydrobromide
SMILESBr.CCCCCCCC(=O)O.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C8H16O2.BrH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6-7-8(9)10;/h1-15H;2-7H2,1H3,(H,9,10);1H
InChIKeyRYJHRCXLKFYKSR-UHFFFAOYSA-N
MW487.42 g/mol
LogP6.45
Rot. Bonds9

About octanoic acid;triphenylphosphane;hydrobromide

octanoic acid;triphenylphosphane;hydrobromide (PubChem CID 173304615) has the molecular formula C26H32BrO2P and a molecular weight of 487.42 g/mol. Its IUPAC name is octanoic acid;triphenylphosphane;hydrobromide.

Molecular Properties

Compound Nameoctanoic acid;triphenylphosphane;hydrobromide
PubChem CID173304615
Molecular FormulaC26H32BrO2P
Molecular Weight487.42 g/mol
Exact Mass486.13
IUPAC Nameoctanoic acid;triphenylphosphane;hydrobromide
SMILESBr.CCCCCCCC(=O)O.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C8H16O2.BrH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6-7-8(9)10;/h1-15H;2-7H2,1H3,(H,9,10);1H
InChIKeyRYJHRCXLKFYKSR-UHFFFAOYSA-N
XLogP6.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.42
LogP ≤ 56.45
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'}

Analyze octanoic acid;triphenylphosphane;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-amino-11-decanoylhenicosane-10,12-dione;triphenylphosphane;hydrobromide
CID 174886563
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
CID 57421578
CID 57421578
cobalt;octanoic acid;1,2-xylene
CID 175075701
phenoxybenzene;tetradecanoic acid
CID 175422794
bis(decanoic acid);triphenylbismuthane
CID 157172674
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
calcium;hydride;octadecanoic acid;phenol
CID 173411979
CID 131882435
CID 131882435
pentacosanoic acid
CID 10468
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of octanoic acid;triphenylphosphane;hydrobromide?
The IUPAC name of octanoic acid;triphenylphosphane;hydrobromide (CID 173304615) is octanoic acid;triphenylphosphane;hydrobromide.
What is the SMILES notation for octanoic acid;triphenylphosphane;hydrobromide?
The canonical SMILES for octanoic acid;triphenylphosphane;hydrobromide is Br.CCCCCCCC(=O)O.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of octanoic acid;triphenylphosphane;hydrobromide?
The InChIKey is RYJHRCXLKFYKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C8H16O2.BrH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6-7-8(9)10;/h1-15H;2-7H2,1H3,(H,9,10);1H.
What are the key properties of octanoic acid;triphenylphosphane;hydrobromide?
octanoic acid;triphenylphosphane;hydrobromide has a molecular weight of 487.42 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octanoic acid;triphenylphosphane;hydrobromide is sourced from PubChem (CID 173304615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).