(4-tert-butyl-3-hydroxy-2-methylcyclopenta-2,4-dien-1-yl)methyl-methoxyphosphinate

C12H20O4P- — CID 163436604

IUPAC(4-tert-butyl-3-hydroxy-2-methylcyclopenta-2,4-dien-1-yl)methyl-methoxyphosphinate
SMILESCOP(=O)([O-])CC1C=C(C(C)(C)C)C(O)=C1C
InChIInChI=1S/C12H21O4P/c1-8-9(7-17(14,15)16-5)6-10(11(8)13)12(2,3)4/h6,9,13H,7H2,1-5H3,(H,14,15)/p-1
InChIKeyAVAMPYIEMSBJAF-UHFFFAOYSA-M
MW259.26 g/mol
LogP2.62
Rot. Bonds3

About (4-tert-butyl-3-hydroxy-2-methylcyclopenta-2,4-dien-1-yl)methyl-methoxyphosphinate

(4-tert-butyl-3-hydroxy-2-methylcyclopenta-2,4-dien-1-yl)methyl-methoxyphosphinate (PubChem CID 163436604) has the molecular formula C12H20O4P- and a molecular weight of 259.26 g/mol. Its IUPAC name is (4-tert-butyl-3-hydroxy-2-methylcyclopenta-2,4-dien-1-yl)methyl-methoxyphosphinate.

Molecular Properties

Compound Name(4-tert-butyl-3-hydroxy-2-methylcyclopenta-2,4-dien-1-yl)methyl-methoxyphosphinate
PubChem CID163436604
Molecular FormulaC12H20O4P-
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name(4-tert-butyl-3-hydroxy-2-methylcyclopenta-2,4-dien-1-yl)methyl-methoxyphosphinate
SMILESCOP(=O)([O-])CC1C=C(C(C)(C)C)C(O)=C1C
InChIInChI=1S/C12H21O4P/c1-8-9(7-17(14,15)16-5)6-10(11(8)13)12(2,3)4/h6,9,13H,7H2,1-5H3,(H,14,15)/p-1
InChIKeyAVAMPYIEMSBJAF-UHFFFAOYSA-M
XLogP2.62
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-3-hydroxy-2-methylcyclopenta-2,4-dien-1-yl)methyl-methoxyphosphinate?
The IUPAC name of (4-tert-butyl-3-hydroxy-2-methylcyclopenta-2,4-dien-1-yl)methyl-methoxyphosphinate (CID 163436604) is (4-tert-butyl-3-hydroxy-2-methylcyclopenta-2,4-dien-1-yl)methyl-methoxyphosphinate.
What is the SMILES notation for (4-tert-butyl-3-hydroxy-2-methylcyclopenta-2,4-dien-1-yl)methyl-methoxyphosphinate?
The canonical SMILES for (4-tert-butyl-3-hydroxy-2-methylcyclopenta-2,4-dien-1-yl)methyl-methoxyphosphinate is COP(=O)([O-])CC1C=C(C(C)(C)C)C(O)=C1C.
What is the InChIKey of (4-tert-butyl-3-hydroxy-2-methylcyclopenta-2,4-dien-1-yl)methyl-methoxyphosphinate?
The InChIKey is AVAMPYIEMSBJAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21O4P/c1-8-9(7-17(14,15)16-5)6-10(11(8)13)12(2,3)4/h6,9,13H,7H2,1-5H3,(H,14,15)/p-1.
What are the key properties of (4-tert-butyl-3-hydroxy-2-methylcyclopenta-2,4-dien-1-yl)methyl-methoxyphosphinate?
(4-tert-butyl-3-hydroxy-2-methylcyclopenta-2,4-dien-1-yl)methyl-methoxyphosphinate has a molecular weight of 259.26 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-3-hydroxy-2-methylcyclopenta-2,4-dien-1-yl)methyl-methoxyphosphinate is sourced from PubChem (CID 163436604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).