ethyl 5-dimethoxyphosphoryl-2-methylidene-5-(2H-pyran-4-yl)pentanoate

C15H23O6P — CID 23064866

IUPACethyl 5-dimethoxyphosphoryl-2-methylidene-5-(2H-pyran-4-yl)pentanoate
SMILESC=C(CCC(C1=CCOC=C1)P(=O)(OC)OC)C(=O)OCC
InChIInChI=1S/C15H23O6P/c1-5-21-15(16)12(2)6-7-14(22(17,18-3)19-4)13-8-10-20-11-9-13/h8-10,14H,2,5-7,11H2,1,3-4H3
InChIKeySOFZSJPCKIZHOP-UHFFFAOYSA-N
MW330.32 g/mol
LogP3.21
Rot. Bonds9

About ethyl 5-dimethoxyphosphoryl-2-methylidene-5-(2H-pyran-4-yl)pentanoate

ethyl 5-dimethoxyphosphoryl-2-methylidene-5-(2H-pyran-4-yl)pentanoate (PubChem CID 23064866) has the molecular formula C15H23O6P and a molecular weight of 330.32 g/mol. Its IUPAC name is ethyl 5-dimethoxyphosphoryl-2-methylidene-5-(2H-pyran-4-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-dimethoxyphosphoryl-2-methylidene-5-(2H-pyran-4-yl)pentanoate
PubChem CID23064866
Molecular FormulaC15H23O6P
Molecular Weight330.32 g/mol
Exact Mass330.12
IUPAC Nameethyl 5-dimethoxyphosphoryl-2-methylidene-5-(2H-pyran-4-yl)pentanoate
SMILESC=C(CCC(C1=CCOC=C1)P(=O)(OC)OC)C(=O)OCC
InChIInChI=1S/C15H23O6P/c1-5-21-15(16)12(2)6-7-14(22(17,18-3)19-4)13-8-10-20-11-9-13/h8-10,14H,2,5-7,11H2,1,3-4H3
InChIKeySOFZSJPCKIZHOP-UHFFFAOYSA-N
XLogP3.21
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-ethoxycarbonyl-1-(2H-pyran-4-yl)pent-4-enyl]phosphonic acid
CID 23064868
[2-(1,3-Dimethoxy-3-oxoprop-1-en-2-yl)cyclopenten-1-yl]methyl-(2-methoxyethoxy)-oxophosphanium
CID 67941067
Methyl 2-[2-(dimethoxyphosphorylmethyl)cyclopenten-1-yl]-3-methoxyprop-2-enoate
CID 88524276
Methyl 2-[2-(diethoxyphosphorylmethyl)cyclopenten-1-yl]-3-methoxyprop-2-enoate
CID 88524285
(2-methoxy-2-oxo-3H-1,2lambda5-oxaphosphol-4-yl)methyl (Z)-octadec-9-enoate
CID 138632942
ethyl 4-[(E)-2-diethoxyphosphorylethenyl]-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 11023926
ethyl (2E)-2-(2-diethoxyphosphorylethylidene)heptanoate
CID 12039134
Ethyl 6-dimethoxyphosphorylcyclohexene-1-carboxylate
CID 12179078
ethyl (3S,6R)-6-dimethoxyphosphoryl-3-methylcyclohexene-1-carboxylate
CID 21590386
ethyl (3R,6S)-6-dimethoxyphosphoryl-3-methylcyclohexene-1-carboxylate
CID 23422018
ethyl (3Z)-6-dimethoxyphosphoryl-3-[(2E,4E)-hexa-2,4-dienylidene]cyclohexene-1-carboxylate
CID 177398665

Frequently Asked Questions

What is the IUPAC name of ethyl 5-dimethoxyphosphoryl-2-methylidene-5-(2H-pyran-4-yl)pentanoate?
The IUPAC name of ethyl 5-dimethoxyphosphoryl-2-methylidene-5-(2H-pyran-4-yl)pentanoate (CID 23064866) is ethyl 5-dimethoxyphosphoryl-2-methylidene-5-(2H-pyran-4-yl)pentanoate.
What is the SMILES notation for ethyl 5-dimethoxyphosphoryl-2-methylidene-5-(2H-pyran-4-yl)pentanoate?
The canonical SMILES for ethyl 5-dimethoxyphosphoryl-2-methylidene-5-(2H-pyran-4-yl)pentanoate is C=C(CCC(C1=CCOC=C1)P(=O)(OC)OC)C(=O)OCC.
What is the InChIKey of ethyl 5-dimethoxyphosphoryl-2-methylidene-5-(2H-pyran-4-yl)pentanoate?
The InChIKey is SOFZSJPCKIZHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23O6P/c1-5-21-15(16)12(2)6-7-14(22(17,18-3)19-4)13-8-10-20-11-9-13/h8-10,14H,2,5-7,11H2,1,3-4H3.
What are the key properties of ethyl 5-dimethoxyphosphoryl-2-methylidene-5-(2H-pyran-4-yl)pentanoate?
ethyl 5-dimethoxyphosphoryl-2-methylidene-5-(2H-pyran-4-yl)pentanoate has a molecular weight of 330.32 g/mol, XLogP of 3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-dimethoxyphosphoryl-2-methylidene-5-(2H-pyran-4-yl)pentanoate is sourced from PubChem (CID 23064866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).