7-[but-3-enyl(hept-6-en-2-ynoxy)phosphoryl]oxyhept-1-en-5-yne

C18H25O3P — CID 118644192

IUPAC7-[but-3-enyl(hept-6-en-2-ynoxy)phosphoryl]oxyhept-1-en-5-yne
SMILESC=CCCC#CCOP(=O)(CCC=C)OCC#CCCC=C
InChIInChI=1S/C18H25O3P/c1-4-7-10-12-14-16-20-22(19,18-9-6-3)21-17-15-13-11-8-5-2/h4-6H,1-3,7-11,16-18H2
InChIKeyGRTXTBSNWBVDSE-UHFFFAOYSA-N
MW320.37 g/mol
LogP4.73
Rot. Bonds11

About 7-[but-3-enyl(hept-6-en-2-ynoxy)phosphoryl]oxyhept-1-en-5-yne

7-[but-3-enyl(hept-6-en-2-ynoxy)phosphoryl]oxyhept-1-en-5-yne (PubChem CID 118644192) has the molecular formula C18H25O3P and a molecular weight of 320.37 g/mol. Its IUPAC name is 7-[but-3-enyl(hept-6-en-2-ynoxy)phosphoryl]oxyhept-1-en-5-yne.

Molecular Properties

Compound Name7-[but-3-enyl(hept-6-en-2-ynoxy)phosphoryl]oxyhept-1-en-5-yne
PubChem CID118644192
Molecular FormulaC18H25O3P
Molecular Weight320.37 g/mol
Exact Mass320.15
IUPAC Name7-[but-3-enyl(hept-6-en-2-ynoxy)phosphoryl]oxyhept-1-en-5-yne
SMILESC=CCCC#CCOP(=O)(CCC=C)OCC#CCCC=C
InChIInChI=1S/C18H25O3P/c1-4-7-10-12-14-16-20-22(19,18-9-6-3)21-17-15-13-11-8-5-2/h4-6H,1-3,7-11,16-18H2
InChIKeyGRTXTBSNWBVDSE-UHFFFAOYSA-N
XLogP4.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 54.73
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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Frequently Asked Questions

What is the IUPAC name of 7-[but-3-enyl(hept-6-en-2-ynoxy)phosphoryl]oxyhept-1-en-5-yne?
The IUPAC name of 7-[but-3-enyl(hept-6-en-2-ynoxy)phosphoryl]oxyhept-1-en-5-yne (CID 118644192) is 7-[but-3-enyl(hept-6-en-2-ynoxy)phosphoryl]oxyhept-1-en-5-yne.
What is the SMILES notation for 7-[but-3-enyl(hept-6-en-2-ynoxy)phosphoryl]oxyhept-1-en-5-yne?
The canonical SMILES for 7-[but-3-enyl(hept-6-en-2-ynoxy)phosphoryl]oxyhept-1-en-5-yne is C=CCCC#CCOP(=O)(CCC=C)OCC#CCCC=C.
What is the InChIKey of 7-[but-3-enyl(hept-6-en-2-ynoxy)phosphoryl]oxyhept-1-en-5-yne?
The InChIKey is GRTXTBSNWBVDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25O3P/c1-4-7-10-12-14-16-20-22(19,18-9-6-3)21-17-15-13-11-8-5-2/h4-6H,1-3,7-11,16-18H2.
What are the key properties of 7-[but-3-enyl(hept-6-en-2-ynoxy)phosphoryl]oxyhept-1-en-5-yne?
7-[but-3-enyl(hept-6-en-2-ynoxy)phosphoryl]oxyhept-1-en-5-yne has a molecular weight of 320.37 g/mol, XLogP of 4.73, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[but-3-enyl(hept-6-en-2-ynoxy)phosphoryl]oxyhept-1-en-5-yne is sourced from PubChem (CID 118644192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).