1-dimethoxyphosphoryl-3-methylhept-6-yn-2-one

C10H17O4P — CID 165177512

IUPAC1-dimethoxyphosphoryl-3-methylhept-6-yn-2-one
SMILESC#CCCC(C)C(=O)CP(=O)(OC)OC
InChIInChI=1S/C10H17O4P/c1-5-6-7-9(2)10(11)8-15(12,13-3)14-4/h1,9H,6-8H2,2-4H3
InChIKeyGPWVDSXUMAVXPD-UHFFFAOYSA-N
MW232.22 g/mol
LogP2.09
Rot. Bonds7

About 1-dimethoxyphosphoryl-3-methylhept-6-yn-2-one

1-dimethoxyphosphoryl-3-methylhept-6-yn-2-one (PubChem CID 165177512) has the molecular formula C10H17O4P and a molecular weight of 232.22 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-3-methylhept-6-yn-2-one.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-3-methylhept-6-yn-2-one
PubChem CID165177512
Molecular FormulaC10H17O4P
Molecular Weight232.22 g/mol
Exact Mass232.09
IUPAC Name1-dimethoxyphosphoryl-3-methylhept-6-yn-2-one
SMILESC#CCCC(C)C(=O)CP(=O)(OC)OC
InChIInChI=1S/C10H17O4P/c1-5-6-7-9(2)10(11)8-15(12,13-3)14-4/h1,9H,6-8H2,2-4H3
InChIKeyGPWVDSXUMAVXPD-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-dimethoxyphosphoryl-3-methylhept-6-yn-2-one?
The IUPAC name of 1-dimethoxyphosphoryl-3-methylhept-6-yn-2-one (CID 165177512) is 1-dimethoxyphosphoryl-3-methylhept-6-yn-2-one.
What is the SMILES notation for 1-dimethoxyphosphoryl-3-methylhept-6-yn-2-one?
The canonical SMILES for 1-dimethoxyphosphoryl-3-methylhept-6-yn-2-one is C#CCCC(C)C(=O)CP(=O)(OC)OC.
What is the InChIKey of 1-dimethoxyphosphoryl-3-methylhept-6-yn-2-one?
The InChIKey is GPWVDSXUMAVXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O4P/c1-5-6-7-9(2)10(11)8-15(12,13-3)14-4/h1,9H,6-8H2,2-4H3.
What are the key properties of 1-dimethoxyphosphoryl-3-methylhept-6-yn-2-one?
1-dimethoxyphosphoryl-3-methylhept-6-yn-2-one has a molecular weight of 232.22 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-3-methylhept-6-yn-2-one is sourced from PubChem (CID 165177512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).