[(3S)-2-methylpent-1-en-3-yl] 2-diphenylphosphanylbenzoate

C25H25O2P — CID 102426255

IUPAC[(3S)-2-methylpent-1-en-3-yl] 2-diphenylphosphanylbenzoate
SMILESC=C(C)[C@H](CC)OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25O2P/c1-4-23(19(2)3)27-25(26)22-17-11-12-18-24(22)28(20-13-7-5-8-14-20)21-15-9-6-10-16-21/h5-18,23H,2,4H2,1,3H3/t23-/m0/s1
InChIKeyIVSYZUXNRRYRCR-QHCPKHFHSA-N
MW388.45 g/mol
LogP4.96
Rot. Bonds7

About [(3S)-2-methylpent-1-en-3-yl] 2-diphenylphosphanylbenzoate

[(3S)-2-methylpent-1-en-3-yl] 2-diphenylphosphanylbenzoate (PubChem CID 102426255) has the molecular formula C25H25O2P and a molecular weight of 388.45 g/mol. Its IUPAC name is [(3S)-2-methylpent-1-en-3-yl] 2-diphenylphosphanylbenzoate.

Molecular Properties

Compound Name[(3S)-2-methylpent-1-en-3-yl] 2-diphenylphosphanylbenzoate
PubChem CID102426255
Molecular FormulaC25H25O2P
Molecular Weight388.45 g/mol
Exact Mass388.16
IUPAC Name[(3S)-2-methylpent-1-en-3-yl] 2-diphenylphosphanylbenzoate
SMILESC=C(C)[C@H](CC)OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25O2P/c1-4-23(19(2)3)27-25(26)22-17-11-12-18-24(22)28(20-13-7-5-8-14-20)21-15-9-6-10-16-21/h5-18,23H,2,4H2,1,3H3/t23-/m0/s1
InChIKeyIVSYZUXNRRYRCR-QHCPKHFHSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S)-2,4,5-trimethylhex-5-en-3-yl] 2-diphenylphosphanylbenzoate
CID 10550577
[(3R)-hex-4-en-3-yl] 2-diphenylphosphanylbenzoate
CID 173037615
[(3S,4R)-2,4-dimethyl-6-oxohex-1-en-3-yl] 2-diphenylphosphanylbenzoate
CID 102426265
[(E,5S,7S)-4,7-dimethyl-9-oxonon-3-en-5-yl] 2-diphenylphosphanylbenzoate
CID 10917707
butyl 2-diphenylphosphanylbenzoate
CID 87329990
[(1S,2R)-5-acetyl-2-methyl-6-oxo-1-phenylheptyl] 2-diphenylphosphanylbenzoate
CID 101112052
1-(2-diphenylphosphanylphenyl)-2-methylpropan-1-one
CID 146507667
1-(2-diphenylphosphanylphenyl)-2-phenylethanone
CID 59804946
1-(2-diphenylphosphanylphenyl)propane-1,2-dione;rhodium
CID 175984938
methyl 2-[[4-(dimethylamino)phenyl]-phenylphosphanyl]benzoate
CID 102464983
bis(2-diphenylphosphanylbenzoic acid);palladium(2+);dichloride
CID 10190846
(3,3-dimethyl-4-oxobutyl) 2-diphenylphosphanylbenzoate
CID 16680405

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-methylpent-1-en-3-yl] 2-diphenylphosphanylbenzoate?
The IUPAC name of [(3S)-2-methylpent-1-en-3-yl] 2-diphenylphosphanylbenzoate (CID 102426255) is [(3S)-2-methylpent-1-en-3-yl] 2-diphenylphosphanylbenzoate.
What is the SMILES notation for [(3S)-2-methylpent-1-en-3-yl] 2-diphenylphosphanylbenzoate?
The canonical SMILES for [(3S)-2-methylpent-1-en-3-yl] 2-diphenylphosphanylbenzoate is C=C(C)[C@H](CC)OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S)-2-methylpent-1-en-3-yl] 2-diphenylphosphanylbenzoate?
The InChIKey is IVSYZUXNRRYRCR-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25O2P/c1-4-23(19(2)3)27-25(26)22-17-11-12-18-24(22)28(20-13-7-5-8-14-20)21-15-9-6-10-16-21/h5-18,23H,2,4H2,1,3H3/t23-/m0/s1.
What are the key properties of [(3S)-2-methylpent-1-en-3-yl] 2-diphenylphosphanylbenzoate?
[(3S)-2-methylpent-1-en-3-yl] 2-diphenylphosphanylbenzoate has a molecular weight of 388.45 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-methylpent-1-en-3-yl] 2-diphenylphosphanylbenzoate is sourced from PubChem (CID 102426255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).