dimethoxyphosphorylmethyl 4-methylpent-2-enoate

C9H17O5P — CID 54118071

IUPACdimethoxyphosphorylmethyl 4-methylpent-2-enoate
SMILESCOP(=O)(COC(=O)C=CC(C)C)OC
InChIInChI=1S/C9H17O5P/c1-8(2)5-6-9(10)14-7-15(11,12-3)13-4/h5-6,8H,7H2,1-4H3
InChIKeyNLSVKFQXUXOTNB-UHFFFAOYSA-N
MW236.20 g/mol
LogP2.19
Rot. Bonds6

About dimethoxyphosphorylmethyl 4-methylpent-2-enoate

dimethoxyphosphorylmethyl 4-methylpent-2-enoate (PubChem CID 54118071) has the molecular formula C9H17O5P and a molecular weight of 236.20 g/mol. Its IUPAC name is dimethoxyphosphorylmethyl 4-methylpent-2-enoate.

Molecular Properties

Compound Namedimethoxyphosphorylmethyl 4-methylpent-2-enoate
PubChem CID54118071
Molecular FormulaC9H17O5P
Molecular Weight236.20 g/mol
Exact Mass236.08
IUPAC Namedimethoxyphosphorylmethyl 4-methylpent-2-enoate
SMILESCOP(=O)(COC(=O)C=CC(C)C)OC
InChIInChI=1S/C9H17O5P/c1-8(2)5-6-9(10)14-7-15(11,12-3)13-4/h5-6,8H,7H2,1-4H3
InChIKeyNLSVKFQXUXOTNB-UHFFFAOYSA-N
XLogP2.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethoxyphosphorylmethyl 4-methylpent-2-enoate?
The IUPAC name of dimethoxyphosphorylmethyl 4-methylpent-2-enoate (CID 54118071) is dimethoxyphosphorylmethyl 4-methylpent-2-enoate.
What is the SMILES notation for dimethoxyphosphorylmethyl 4-methylpent-2-enoate?
The canonical SMILES for dimethoxyphosphorylmethyl 4-methylpent-2-enoate is COP(=O)(COC(=O)C=CC(C)C)OC.
What is the InChIKey of dimethoxyphosphorylmethyl 4-methylpent-2-enoate?
The InChIKey is NLSVKFQXUXOTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O5P/c1-8(2)5-6-9(10)14-7-15(11,12-3)13-4/h5-6,8H,7H2,1-4H3.
What are the key properties of dimethoxyphosphorylmethyl 4-methylpent-2-enoate?
dimethoxyphosphorylmethyl 4-methylpent-2-enoate has a molecular weight of 236.20 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethoxyphosphorylmethyl 4-methylpent-2-enoate is sourced from PubChem (CID 54118071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).