butan-2-yloxy-(3-ethoxycarbonyl-2,2-dimethylcyclopropanecarbonyl)phosphinic acid

C13H23O6P — CID 88745171

IUPACbutan-2-yloxy-(3-ethoxycarbonyl-2,2-dimethylcyclopropanecarbonyl)phosphinic acid
SMILESCCOC(=O)C1C(C(=O)P(=O)(O)OC(C)CC)C1(C)C
InChIInChI=1S/C13H23O6P/c1-6-8(3)19-20(16,17)12(15)10-9(13(10,4)5)11(14)18-7-2/h8-10H,6-7H2,1-5H3,(H,16,17)
InChIKeyNFHVJBYQAPSOJK-UHFFFAOYSA-N
MW306.30 g/mol
LogP2.35
Rot. Bonds7

About butan-2-yloxy-(3-ethoxycarbonyl-2,2-dimethylcyclopropanecarbonyl)phosphinic acid

butan-2-yloxy-(3-ethoxycarbonyl-2,2-dimethylcyclopropanecarbonyl)phosphinic acid (PubChem CID 88745171) has the molecular formula C13H23O6P and a molecular weight of 306.30 g/mol. Its IUPAC name is butan-2-yloxy-(3-ethoxycarbonyl-2,2-dimethylcyclopropanecarbonyl)phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy-(3-ethoxycarbonyl-2,2-dimethylcyclopropanecarbonyl)phosphinic acid
PubChem CID88745171
Molecular FormulaC13H23O6P
Molecular Weight306.30 g/mol
Exact Mass306.12
IUPAC Namebutan-2-yloxy-(3-ethoxycarbonyl-2,2-dimethylcyclopropanecarbonyl)phosphinic acid
SMILESCCOC(=O)C1C(C(=O)P(=O)(O)OC(C)CC)C1(C)C
InChIInChI=1S/C13H23O6P/c1-6-8(3)19-20(16,17)12(15)10-9(13(10,4)5)11(14)18-7-2/h8-10H,6-7H2,1-5H3,(H,16,17)
InChIKeyNFHVJBYQAPSOJK-UHFFFAOYSA-N
XLogP2.35
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-(3-ethoxycarbonyl-2,2-dimethylcyclopropanecarbonyl)phosphinic acid?
The IUPAC name of butan-2-yloxy-(3-ethoxycarbonyl-2,2-dimethylcyclopropanecarbonyl)phosphinic acid (CID 88745171) is butan-2-yloxy-(3-ethoxycarbonyl-2,2-dimethylcyclopropanecarbonyl)phosphinic acid.
What is the SMILES notation for butan-2-yloxy-(3-ethoxycarbonyl-2,2-dimethylcyclopropanecarbonyl)phosphinic acid?
The canonical SMILES for butan-2-yloxy-(3-ethoxycarbonyl-2,2-dimethylcyclopropanecarbonyl)phosphinic acid is CCOC(=O)C1C(C(=O)P(=O)(O)OC(C)CC)C1(C)C.
What is the InChIKey of butan-2-yloxy-(3-ethoxycarbonyl-2,2-dimethylcyclopropanecarbonyl)phosphinic acid?
The InChIKey is NFHVJBYQAPSOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23O6P/c1-6-8(3)19-20(16,17)12(15)10-9(13(10,4)5)11(14)18-7-2/h8-10H,6-7H2,1-5H3,(H,16,17).
What are the key properties of butan-2-yloxy-(3-ethoxycarbonyl-2,2-dimethylcyclopropanecarbonyl)phosphinic acid?
butan-2-yloxy-(3-ethoxycarbonyl-2,2-dimethylcyclopropanecarbonyl)phosphinic acid has a molecular weight of 306.30 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-(3-ethoxycarbonyl-2,2-dimethylcyclopropanecarbonyl)phosphinic acid is sourced from PubChem (CID 88745171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).