[methyl(tridec-12-en-1,7-diynyl)phosphoryl]benzene

C20H25OP — CID 11088260

IUPAC[methyl(tridec-12-en-1,7-diynyl)phosphoryl]benzene
SMILESC=CCCCC#CCCCCC#CP(C)(=O)c1ccccc1
InChIInChI=1S/C20H25OP/c1-3-4-5-6-7-8-9-10-11-12-16-19-22(2,21)20-17-14-13-15-18-20/h3,13-15,17-18H,1,4-6,9-12H2,2H3
InChIKeyPYMGKUHMPPGLOK-UHFFFAOYSA-N
MW312.39 g/mol
LogP5.19
Rot. Bonds7

About [methyl(tridec-12-en-1,7-diynyl)phosphoryl]benzene

[methyl(tridec-12-en-1,7-diynyl)phosphoryl]benzene (PubChem CID 11088260) has the molecular formula C20H25OP and a molecular weight of 312.39 g/mol. Its IUPAC name is [methyl(tridec-12-en-1,7-diynyl)phosphoryl]benzene.

Molecular Properties

Compound Name[methyl(tridec-12-en-1,7-diynyl)phosphoryl]benzene
PubChem CID11088260
Molecular FormulaC20H25OP
Molecular Weight312.39 g/mol
Exact Mass312.16
IUPAC Name[methyl(tridec-12-en-1,7-diynyl)phosphoryl]benzene
SMILESC=CCCCC#CCCCCC#CP(C)(=O)c1ccccc1
InChIInChI=1S/C20H25OP/c1-3-4-5-6-7-8-9-10-11-12-16-19-22(2,21)20-17-14-13-15-18-20/h3,13-15,17-18H,1,4-6,9-12H2,2H3
InChIKeyPYMGKUHMPPGLOK-UHFFFAOYSA-N
XLogP5.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.39
LogP ≤ 55.19
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

non-1-en-6-yne
CID 56979748
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(2E)-2-benzylidenenon-8-en-3-yn-1-ol
CID 11042436
[ethenyl(methyl)phosphoryl]benzene
CID 10920870
triphenyl(undec-10-enylimino)-λ5-phosphane
CID 86099769
hex-1-ene;toluene
CID 22480689
hex-3-ynyl-oxo-pent-4-enylimino-phenyl-λ6-sulfane
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3-[but-3-enyl(methoxy)phosphoryl]propylbenzene
CID 11172792
N-[(E)-[(7Z)-9-diphenylphosphorylundeca-7,9,10-trien-5-ynylidene]amino]-N-phenylaniline
CID 10768454
benzylbenzene;hex-5-enoic acid
CID 70412455
N-hept-6-enyl-2,5-dimethylpyrrol-1-amine
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N-diphenylphosphoryl-1-phenylnon-2-yn-1-amine
CID 132581027

Frequently Asked Questions

What is the IUPAC name of [methyl(tridec-12-en-1,7-diynyl)phosphoryl]benzene?
The IUPAC name of [methyl(tridec-12-en-1,7-diynyl)phosphoryl]benzene (CID 11088260) is [methyl(tridec-12-en-1,7-diynyl)phosphoryl]benzene.
What is the SMILES notation for [methyl(tridec-12-en-1,7-diynyl)phosphoryl]benzene?
The canonical SMILES for [methyl(tridec-12-en-1,7-diynyl)phosphoryl]benzene is C=CCCCC#CCCCCC#CP(C)(=O)c1ccccc1.
What is the InChIKey of [methyl(tridec-12-en-1,7-diynyl)phosphoryl]benzene?
The InChIKey is PYMGKUHMPPGLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25OP/c1-3-4-5-6-7-8-9-10-11-12-16-19-22(2,21)20-17-14-13-15-18-20/h3,13-15,17-18H,1,4-6,9-12H2,2H3.
What are the key properties of [methyl(tridec-12-en-1,7-diynyl)phosphoryl]benzene?
[methyl(tridec-12-en-1,7-diynyl)phosphoryl]benzene has a molecular weight of 312.39 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(tridec-12-en-1,7-diynyl)phosphoryl]benzene is sourced from PubChem (CID 11088260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).