7-[hept-6-en-2-ynoxy(methyl)phosphoryl]oxyhept-1-en-5-yne

C15H21O3P — CID 118644182

IUPAC7-[hept-6-en-2-ynoxy(methyl)phosphoryl]oxyhept-1-en-5-yne
SMILESC=CCCC#CCOP(C)(=O)OCC#CCCC=C
InChIInChI=1S/C15H21O3P/c1-4-6-8-10-12-14-17-19(3,16)18-15-13-11-9-7-5-2/h4-5H,1-2,6-9,14-15H2,3H3
InChIKeyGXKCFOJQPCYTGM-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.78
Rot. Bonds8

About 7-[hept-6-en-2-ynoxy(methyl)phosphoryl]oxyhept-1-en-5-yne

7-[hept-6-en-2-ynoxy(methyl)phosphoryl]oxyhept-1-en-5-yne (PubChem CID 118644182) has the molecular formula C15H21O3P and a molecular weight of 280.30 g/mol. Its IUPAC name is 7-[hept-6-en-2-ynoxy(methyl)phosphoryl]oxyhept-1-en-5-yne.

Molecular Properties

Compound Name7-[hept-6-en-2-ynoxy(methyl)phosphoryl]oxyhept-1-en-5-yne
PubChem CID118644182
Molecular FormulaC15H21O3P
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name7-[hept-6-en-2-ynoxy(methyl)phosphoryl]oxyhept-1-en-5-yne
SMILESC=CCCC#CCOP(C)(=O)OCC#CCCC=C
InChIInChI=1S/C15H21O3P/c1-4-6-8-10-12-14-17-19(3,16)18-15-13-11-9-7-5-2/h4-5H,1-2,6-9,14-15H2,3H3
InChIKeyGXKCFOJQPCYTGM-UHFFFAOYSA-N
XLogP3.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

7-[but-3-enyl(hept-6-en-2-ynoxy)phosphoryl]oxyhept-1-en-5-yne
CID 118644192
9-methyldec-1-en-5-yne
CID 123574839
bis(non-8-en-4-ynoxy)-oxophosphanium
CID 118572739
7-methyloct-1-en-5-yne
CID 174059005
non-1-en-6-yne
CID 56979748
(7E)-nona-1,7-dien-5-yne
CID 15529252
methyl tetradec-13-en-2,8-diynoate
CID 10944315
4-[but-3-enyl(methyl)phosphoryl]but-1-ene
CID 135074007
[methyl(tridec-12-en-1,7-diynyl)phosphoryl]benzene
CID 11088260
3-[but-3-enoxy(methyl)phosphoryl]oxy-3-methylbut-1-yne
CID 89235539
icosyl bis(tridec-12-enyl) phosphate
CID 156683093
ethoxy(undec-10-enyl)phosphinate
CID 71356470

Frequently Asked Questions

What is the IUPAC name of 7-[hept-6-en-2-ynoxy(methyl)phosphoryl]oxyhept-1-en-5-yne?
The IUPAC name of 7-[hept-6-en-2-ynoxy(methyl)phosphoryl]oxyhept-1-en-5-yne (CID 118644182) is 7-[hept-6-en-2-ynoxy(methyl)phosphoryl]oxyhept-1-en-5-yne.
What is the SMILES notation for 7-[hept-6-en-2-ynoxy(methyl)phosphoryl]oxyhept-1-en-5-yne?
The canonical SMILES for 7-[hept-6-en-2-ynoxy(methyl)phosphoryl]oxyhept-1-en-5-yne is C=CCCC#CCOP(C)(=O)OCC#CCCC=C.
What is the InChIKey of 7-[hept-6-en-2-ynoxy(methyl)phosphoryl]oxyhept-1-en-5-yne?
The InChIKey is GXKCFOJQPCYTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21O3P/c1-4-6-8-10-12-14-17-19(3,16)18-15-13-11-9-7-5-2/h4-5H,1-2,6-9,14-15H2,3H3.
What are the key properties of 7-[hept-6-en-2-ynoxy(methyl)phosphoryl]oxyhept-1-en-5-yne?
7-[hept-6-en-2-ynoxy(methyl)phosphoryl]oxyhept-1-en-5-yne has a molecular weight of 280.30 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[hept-6-en-2-ynoxy(methyl)phosphoryl]oxyhept-1-en-5-yne is sourced from PubChem (CID 118644182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).