[(E,5S,7S)-4,7-dimethyl-9-oxonon-3-en-5-yl] 2-diphenylphosphanylbenzoate

C30H33O3P — CID 10917707

IUPAC[(E,5S,7S)-4,7-dimethyl-9-oxonon-3-en-5-yl] 2-diphenylphosphanylbenzoate
SMILESCC/C=C(\C)[C@H](C[C@H](C)CC=O)OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H33O3P/c1-4-13-24(3)28(22-23(2)20-21-31)33-30(32)27-18-11-12-19-29(27)34(25-14-7-5-8-15-25)26-16-9-6-10-17-26/h5-19,21,23,28H,4,20,22H2,1-3H3/b24-13+/t23-,28+/m1/s1
InChIKeySGGDKSPCQOOQMP-WXPCWQBBSA-N
MW472.57 g/mol
LogP5.94
Rot. Bonds11

About [(E,5S,7S)-4,7-dimethyl-9-oxonon-3-en-5-yl] 2-diphenylphosphanylbenzoate

[(E,5S,7S)-4,7-dimethyl-9-oxonon-3-en-5-yl] 2-diphenylphosphanylbenzoate (PubChem CID 10917707) has the molecular formula C30H33O3P and a molecular weight of 472.57 g/mol. Its IUPAC name is [(E,5S,7S)-4,7-dimethyl-9-oxonon-3-en-5-yl] 2-diphenylphosphanylbenzoate.

Molecular Properties

Compound Name[(E,5S,7S)-4,7-dimethyl-9-oxonon-3-en-5-yl] 2-diphenylphosphanylbenzoate
PubChem CID10917707
Molecular FormulaC30H33O3P
Molecular Weight472.57 g/mol
Exact Mass472.22
IUPAC Name[(E,5S,7S)-4,7-dimethyl-9-oxonon-3-en-5-yl] 2-diphenylphosphanylbenzoate
SMILESCC/C=C(\C)[C@H](C[C@H](C)CC=O)OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H33O3P/c1-4-13-24(3)28(22-23(2)20-21-31)33-30(32)27-18-11-12-19-29(27)34(25-14-7-5-8-15-25)26-16-9-6-10-17-26/h5-19,21,23,28H,4,20,22H2,1-3H3/b24-13+/t23-,28+/m1/s1
InChIKeySGGDKSPCQOOQMP-WXPCWQBBSA-N
XLogP5.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R)-2,4-dimethyl-6-oxohex-1-en-3-yl] 2-diphenylphosphanylbenzoate
CID 102426265
[(3S)-2-methylpent-1-en-3-yl] 2-diphenylphosphanylbenzoate
CID 102426255
[(3R)-hex-4-en-3-yl] 2-diphenylphosphanylbenzoate
CID 173037615
[(3R,4S)-2,4,5-trimethylhex-5-en-3-yl] 2-diphenylphosphanylbenzoate
CID 10550577
[(1S,2R)-5-acetyl-2-methyl-6-oxo-1-phenylheptyl] 2-diphenylphosphanylbenzoate
CID 101112052
butyl 2-diphenylphosphanylbenzoate
CID 87329990
1-(2-diphenylphosphanylphenyl)-2-methylpropan-1-one
CID 146507667
(3,3-dimethyl-4-oxobutyl) 2-diphenylphosphanylbenzoate
CID 16680405
[(E,2R,3S,4R)-8-ethoxy-2,4-dimethyl-8-oxo-1-trityloxyoct-6-en-3-yl] 2-diphenylphosphanylbenzoate
CID 15856692
[2-(2-diphenylphosphanylbenzoyl)phenyl]-methyl-diphenylphosphanium
CID 88589569
2-diphenylphosphanyl-N-[(2S)-1-hydroxypropan-2-yl]benzamide
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1-(2-diphenylphosphanylphenyl)propane-1,2-dione;rhodium
CID 175984938

Frequently Asked Questions

What is the IUPAC name of [(E,5S,7S)-4,7-dimethyl-9-oxonon-3-en-5-yl] 2-diphenylphosphanylbenzoate?
The IUPAC name of [(E,5S,7S)-4,7-dimethyl-9-oxonon-3-en-5-yl] 2-diphenylphosphanylbenzoate (CID 10917707) is [(E,5S,7S)-4,7-dimethyl-9-oxonon-3-en-5-yl] 2-diphenylphosphanylbenzoate.
What is the SMILES notation for [(E,5S,7S)-4,7-dimethyl-9-oxonon-3-en-5-yl] 2-diphenylphosphanylbenzoate?
The canonical SMILES for [(E,5S,7S)-4,7-dimethyl-9-oxonon-3-en-5-yl] 2-diphenylphosphanylbenzoate is CC/C=C(\C)[C@H](C[C@H](C)CC=O)OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of [(E,5S,7S)-4,7-dimethyl-9-oxonon-3-en-5-yl] 2-diphenylphosphanylbenzoate?
The InChIKey is SGGDKSPCQOOQMP-WXPCWQBBSA-N. The full InChI is InChI=1S/C30H33O3P/c1-4-13-24(3)28(22-23(2)20-21-31)33-30(32)27-18-11-12-19-29(27)34(25-14-7-5-8-15-25)26-16-9-6-10-17-26/h5-19,21,23,28H,4,20,22H2,1-3H3/b24-13+/t23-,28+/m1/s1.
What are the key properties of [(E,5S,7S)-4,7-dimethyl-9-oxonon-3-en-5-yl] 2-diphenylphosphanylbenzoate?
[(E,5S,7S)-4,7-dimethyl-9-oxonon-3-en-5-yl] 2-diphenylphosphanylbenzoate has a molecular weight of 472.57 g/mol, XLogP of 5.94, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,5S,7S)-4,7-dimethyl-9-oxonon-3-en-5-yl] 2-diphenylphosphanylbenzoate is sourced from PubChem (CID 10917707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).