methyl 2-[2-(dimethoxyphosphorylmethyl)cyclopenten-1-yl]-3-methoxyprop-2-enoate

C13H21O6P — CID 88524276

IUPACmethyl 2-[2-(dimethoxyphosphorylmethyl)cyclopenten-1-yl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)C1=C(CP(=O)(OC)OC)CCC1
InChIInChI=1S/C13H21O6P/c1-16-8-12(13(14)17-2)11-7-5-6-10(11)9-20(15,18-3)19-4/h8H,5-7,9H2,1-4H3
InChIKeyQPJAURNCNSBIIW-UHFFFAOYSA-N
MW304.28 g/mol
LogP2.66
Rot. Bonds7

About methyl 2-[2-(dimethoxyphosphorylmethyl)cyclopenten-1-yl]-3-methoxyprop-2-enoate

methyl 2-[2-(dimethoxyphosphorylmethyl)cyclopenten-1-yl]-3-methoxyprop-2-enoate (PubChem CID 88524276) has the molecular formula C13H21O6P and a molecular weight of 304.28 g/mol. Its IUPAC name is methyl 2-[2-(dimethoxyphosphorylmethyl)cyclopenten-1-yl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-(dimethoxyphosphorylmethyl)cyclopenten-1-yl]-3-methoxyprop-2-enoate
PubChem CID88524276
Molecular FormulaC13H21O6P
Molecular Weight304.28 g/mol
Exact Mass304.11
IUPAC Namemethyl 2-[2-(dimethoxyphosphorylmethyl)cyclopenten-1-yl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)C1=C(CP(=O)(OC)OC)CCC1
InChIInChI=1S/C13H21O6P/c1-16-8-12(13(14)17-2)11-7-5-6-10(11)9-20(15,18-3)19-4/h8H,5-7,9H2,1-4H3
InChIKeyQPJAURNCNSBIIW-UHFFFAOYSA-N
XLogP2.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 methyl 2-[2-(dimethoxyphosphorylmethyl)cyclopenten-1-yl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-(dimethoxyphosphorylmethyl)cyclopenten-1-yl]-3-methoxyprop-2-enoate (CID 88524276) is methyl 2-[2-(dimethoxyphosphorylmethyl)cyclopenten-1-yl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-(dimethoxyphosphorylmethyl)cyclopenten-1-yl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-(dimethoxyphosphorylmethyl)cyclopenten-1-yl]-3-methoxyprop-2-enoate is COC=C(C(=O)OC)C1=C(CP(=O)(OC)OC)CCC1.
What is the InChIKey of methyl 2-[2-(dimethoxyphosphorylmethyl)cyclopenten-1-yl]-3-methoxyprop-2-enoate?
The InChIKey is QPJAURNCNSBIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O6P/c1-16-8-12(13(14)17-2)11-7-5-6-10(11)9-20(15,18-3)19-4/h8H,5-7,9H2,1-4H3.
What are the key properties of methyl 2-[2-(dimethoxyphosphorylmethyl)cyclopenten-1-yl]-3-methoxyprop-2-enoate?
methyl 2-[2-(dimethoxyphosphorylmethyl)cyclopenten-1-yl]-3-methoxyprop-2-enoate has a molecular weight of 304.28 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(dimethoxyphosphorylmethyl)cyclopenten-1-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 88524276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).