1-[ethoxy(hex-1-ynyl)phosphoryl]oxyethenylcyclohexane

C16H27O3P — CID 118218015

IUPAC1-[ethoxy(hex-1-ynyl)phosphoryl]oxyethenylcyclohexane
SMILESC=C(OP(=O)(C#CCCCC)OCC)C1CCCCC1
InChIInChI=1S/C16H27O3P/c1-4-6-7-11-14-20(17,18-5-2)19-15(3)16-12-9-8-10-13-16/h16H,3-10,12-13H2,1-2H3
InChIKeyIGSGDSPCMMXNSZ-UHFFFAOYSA-N
MW298.36 g/mol
LogP5.48
Rot. Bonds7

About 1-[ethoxy(hex-1-ynyl)phosphoryl]oxyethenylcyclohexane

1-[ethoxy(hex-1-ynyl)phosphoryl]oxyethenylcyclohexane (PubChem CID 118218015) has the molecular formula C16H27O3P and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-[ethoxy(hex-1-ynyl)phosphoryl]oxyethenylcyclohexane.

Molecular Properties

Compound Name1-[ethoxy(hex-1-ynyl)phosphoryl]oxyethenylcyclohexane
PubChem CID118218015
Molecular FormulaC16H27O3P
Molecular Weight298.36 g/mol
Exact Mass298.17
IUPAC Name1-[ethoxy(hex-1-ynyl)phosphoryl]oxyethenylcyclohexane
SMILESC=C(OP(=O)(C#CCCCC)OCC)C1CCCCC1
InChIInChI=1S/C16H27O3P/c1-4-6-7-11-14-20(17,18-5-2)19-15(3)16-12-9-8-10-13-16/h16H,3-10,12-13H2,1-2H3
InChIKeyIGSGDSPCMMXNSZ-UHFFFAOYSA-N
XLogP5.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.36
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-di(propan-2-yloxy)phosphorylhex-1-yne
CID 101481080
2-methylnon-2-en-4-yn-3-ylcyclohexane
CID 102381380
butyl(cyclopentylmethoxy)phosphinic acid
CID 87155036
bis(2-ethylhexoxy)phosphoryl-cyclohexylmethanone
CID 87699438
1-chloro-4-[2-[ethoxy(hex-1-en-2-yloxy)phosphoryl]ethynyl]benzene
CID 118218011
(Z)-1-cyclohexyl-2-diethoxyphosphorylbut-2-en-1-one
CID 100967866
[cyclohexyl(ethoxy)phosphoryl]cyclohexane;[cyclopentyl(ethoxy)phosphoryl]cyclopentane
CID 87645373
N-diethoxyphosphorylcyclopentanamine
CID 14195307
[(E)-3-cyclohexylbut-2-enyl] diethyl phosphate
CID 11403548
bis(cyclohexanecarbonylamino) propyl phosphate
CID 21440695
1-diethoxyphosphoryl-1,1-difluorohept-2-yne
CID 11737242
(cyclohexylamino)methyl-ethoxyphosphinic acid
CID 88509490

Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy(hex-1-ynyl)phosphoryl]oxyethenylcyclohexane?
The IUPAC name of 1-[ethoxy(hex-1-ynyl)phosphoryl]oxyethenylcyclohexane (CID 118218015) is 1-[ethoxy(hex-1-ynyl)phosphoryl]oxyethenylcyclohexane.
What is the SMILES notation for 1-[ethoxy(hex-1-ynyl)phosphoryl]oxyethenylcyclohexane?
The canonical SMILES for 1-[ethoxy(hex-1-ynyl)phosphoryl]oxyethenylcyclohexane is C=C(OP(=O)(C#CCCCC)OCC)C1CCCCC1.
What is the InChIKey of 1-[ethoxy(hex-1-ynyl)phosphoryl]oxyethenylcyclohexane?
The InChIKey is IGSGDSPCMMXNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27O3P/c1-4-6-7-11-14-20(17,18-5-2)19-15(3)16-12-9-8-10-13-16/h16H,3-10,12-13H2,1-2H3.
What are the key properties of 1-[ethoxy(hex-1-ynyl)phosphoryl]oxyethenylcyclohexane?
1-[ethoxy(hex-1-ynyl)phosphoryl]oxyethenylcyclohexane has a molecular weight of 298.36 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(hex-1-ynyl)phosphoryl]oxyethenylcyclohexane is sourced from PubChem (CID 118218015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).