1-dimethoxyphosphoryl-4-methyloct-7-en-2-one

C11H21O4P — CID 19865932

IUPAC1-dimethoxyphosphoryl-4-methyloct-7-en-2-one
SMILESC=CCCC(C)CC(=O)CP(=O)(OC)OC
InChIInChI=1S/C11H21O4P/c1-5-6-7-10(2)8-11(12)9-16(13,14-3)15-4/h5,10H,1,6-9H2,2-4H3
InChIKeySNBGLHFBDRJHEO-UHFFFAOYSA-N
MW248.26 g/mol
LogP3.03
Rot. Bonds9

About 1-dimethoxyphosphoryl-4-methyloct-7-en-2-one

1-dimethoxyphosphoryl-4-methyloct-7-en-2-one (PubChem CID 19865932) has the molecular formula C11H21O4P and a molecular weight of 248.26 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-4-methyloct-7-en-2-one.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-4-methyloct-7-en-2-one
PubChem CID19865932
Molecular FormulaC11H21O4P
Molecular Weight248.26 g/mol
Exact Mass248.12
IUPAC Name1-dimethoxyphosphoryl-4-methyloct-7-en-2-one
SMILESC=CCCC(C)CC(=O)CP(=O)(OC)OC
InChIInChI=1S/C11H21O4P/c1-5-6-7-10(2)8-11(12)9-16(13,14-3)15-4/h5,10H,1,6-9H2,2-4H3
InChIKeySNBGLHFBDRJHEO-UHFFFAOYSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphoryl-4-methyloct-7-en-2-one?
The IUPAC name of 1-dimethoxyphosphoryl-4-methyloct-7-en-2-one (CID 19865932) is 1-dimethoxyphosphoryl-4-methyloct-7-en-2-one.
What is the SMILES notation for 1-dimethoxyphosphoryl-4-methyloct-7-en-2-one?
The canonical SMILES for 1-dimethoxyphosphoryl-4-methyloct-7-en-2-one is C=CCCC(C)CC(=O)CP(=O)(OC)OC.
What is the InChIKey of 1-dimethoxyphosphoryl-4-methyloct-7-en-2-one?
The InChIKey is SNBGLHFBDRJHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O4P/c1-5-6-7-10(2)8-11(12)9-16(13,14-3)15-4/h5,10H,1,6-9H2,2-4H3.
What are the key properties of 1-dimethoxyphosphoryl-4-methyloct-7-en-2-one?
1-dimethoxyphosphoryl-4-methyloct-7-en-2-one has a molecular weight of 248.26 g/mol, XLogP of 3.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-4-methyloct-7-en-2-one is sourced from PubChem (CID 19865932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).