[(Z)-2-hydroxy-3-methylhex-1-enyl]-triphenylphosphanium

C25H28OP+ — CID 177488102

IUPAC[(Z)-2-hydroxy-3-methylhex-1-enyl]-triphenylphosphanium
SMILESCCCC(C)/C(O)=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27OP/c1-3-13-21(2)25(26)20-27(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24/h4-12,14-21H,3,13H2,1-2H3/p+1/b25-20-
InChIKeyGRCLCRJPGZHATD-QQTULTPQSA-O
MW375.47 g/mol
LogP5.82
Rot. Bonds7

About [(Z)-2-hydroxy-3-methylhex-1-enyl]-triphenylphosphanium

[(Z)-2-hydroxy-3-methylhex-1-enyl]-triphenylphosphanium (PubChem CID 177488102) has the molecular formula C25H28OP+ and a molecular weight of 375.47 g/mol. Its IUPAC name is [(Z)-2-hydroxy-3-methylhex-1-enyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(Z)-2-hydroxy-3-methylhex-1-enyl]-triphenylphosphanium
PubChem CID177488102
Molecular FormulaC25H28OP+
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name[(Z)-2-hydroxy-3-methylhex-1-enyl]-triphenylphosphanium
SMILESCCCC(C)/C(O)=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27OP/c1-3-13-21(2)25(26)20-27(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24/h4-12,14-21H,3,13H2,1-2H3/p+1/b25-20-
InChIKeyGRCLCRJPGZHATD-QQTULTPQSA-O
XLogP5.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(Z)-2-hydroxy-3-methylhex-1-enyl]-triphenylphosphanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-hydroxy-3-methylhex-1-enyl]-triphenylphosphanium?
The IUPAC name of [(Z)-2-hydroxy-3-methylhex-1-enyl]-triphenylphosphanium (CID 177488102) is [(Z)-2-hydroxy-3-methylhex-1-enyl]-triphenylphosphanium.
What is the SMILES notation for [(Z)-2-hydroxy-3-methylhex-1-enyl]-triphenylphosphanium?
The canonical SMILES for [(Z)-2-hydroxy-3-methylhex-1-enyl]-triphenylphosphanium is CCCC(C)/C(O)=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z)-2-hydroxy-3-methylhex-1-enyl]-triphenylphosphanium?
The InChIKey is GRCLCRJPGZHATD-QQTULTPQSA-O. The full InChI is InChI=1S/C25H27OP/c1-3-13-21(2)25(26)20-27(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24/h4-12,14-21H,3,13H2,1-2H3/p+1/b25-20-.
What are the key properties of [(Z)-2-hydroxy-3-methylhex-1-enyl]-triphenylphosphanium?
[(Z)-2-hydroxy-3-methylhex-1-enyl]-triphenylphosphanium has a molecular weight of 375.47 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-hydroxy-3-methylhex-1-enyl]-triphenylphosphanium is sourced from PubChem (CID 177488102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).