1-diethoxyphosphoryl-2-hex-1-ynylbenzene

C16H23O3P — CID 12988807

IUPAC1-diethoxyphosphoryl-2-hex-1-ynylbenzene
SMILESCCCCC#Cc1ccccc1P(=O)(OCC)OCC
InChIInChI=1S/C16H23O3P/c1-4-7-8-9-12-15-13-10-11-14-16(15)20(17,18-5-2)19-6-3/h10-11,13-14H,4-8H2,1-3H3
InChIKeyJKBWDUGKQLTERH-UHFFFAOYSA-N
MW294.33 g/mol
LogP4.12
Rot. Bonds7

About 1-diethoxyphosphoryl-2-hex-1-ynylbenzene

1-diethoxyphosphoryl-2-hex-1-ynylbenzene (PubChem CID 12988807) has the molecular formula C16H23O3P and a molecular weight of 294.33 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-2-hex-1-ynylbenzene.

Molecular Properties

Compound Name1-diethoxyphosphoryl-2-hex-1-ynylbenzene
PubChem CID12988807
Molecular FormulaC16H23O3P
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name1-diethoxyphosphoryl-2-hex-1-ynylbenzene
SMILESCCCCC#Cc1ccccc1P(=O)(OCC)OCC
InChIInChI=1S/C16H23O3P/c1-4-7-8-9-12-15-13-10-11-14-16(15)20(17,18-5-2)19-6-3/h10-11,13-14H,4-8H2,1-3H3
InChIKeyJKBWDUGKQLTERH-UHFFFAOYSA-N
XLogP4.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(oct-1-ynyl)benzene
CID 11087701
(2-hex-1-ynylphenyl)-trimethylsilane
CID 139650960
1-hex-1-ynylnaphthalene
CID 11769709
1-diethoxyphosphoryl-2-[ethoxy(phenyl)phosphoryl]benzene
CID 12651419
ethyl (E)-2-diethoxyphosphoryl-3-(2-tridec-1-ynylphenyl)prop-2-enoate
CID 15284941
2-hex-1-ynylbenzoyl chloride
CID 10727684
2-hex-1-ynyl-N-phenylbenzamide
CID 102337761
diethyl 2-(2-hept-1-ynylphenyl)propanedioate
CID 11566127
1-hex-1-ynyl-2-(phenylselanylmethyl)benzene
CID 102047618
2-[2-(2-hept-1-ynylphenyl)ethynyl]benzonitrile
CID 11077353
1-fluoro-2-tridec-1-ynylbenzene
CID 162401723
1-dibutoxyphosphoryl-2-methylbenzene
CID 12828370

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-2-hex-1-ynylbenzene?
The IUPAC name of 1-diethoxyphosphoryl-2-hex-1-ynylbenzene (CID 12988807) is 1-diethoxyphosphoryl-2-hex-1-ynylbenzene.
What is the SMILES notation for 1-diethoxyphosphoryl-2-hex-1-ynylbenzene?
The canonical SMILES for 1-diethoxyphosphoryl-2-hex-1-ynylbenzene is CCCCC#Cc1ccccc1P(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-2-hex-1-ynylbenzene?
The InChIKey is JKBWDUGKQLTERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23O3P/c1-4-7-8-9-12-15-13-10-11-14-16(15)20(17,18-5-2)19-6-3/h10-11,13-14H,4-8H2,1-3H3.
What are the key properties of 1-diethoxyphosphoryl-2-hex-1-ynylbenzene?
1-diethoxyphosphoryl-2-hex-1-ynylbenzene has a molecular weight of 294.33 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-2-hex-1-ynylbenzene is sourced from PubChem (CID 12988807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).