2-methylpropyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate;oxophosphanium

C23H38O6P+ — CID 160617997

IUPAC2-methylpropyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate;oxophosphanium
SMILESCOc1cccc(OC)c1C(=O)C(CC(C)CC(C)(C)C)C(=O)OCC(C)C.O=[PH2+]
InChIInChI=1S/C23H36O5.H2OP/c1-15(2)14-28-22(25)17(12-16(3)13-23(4,5)6)21(24)20-18(26-7)10-9-11-19(20)27-8;1-2/h9-11,15-17H,12-14H2,1-8H3;2H2/q;+1
InChIKeyRYSACPAYTRQOAO-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.37
Rot. Bonds10

About 2-methylpropyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate;oxophosphanium

2-methylpropyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate;oxophosphanium (PubChem CID 160617997) has the molecular formula C23H38O6P+ and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-methylpropyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate;oxophosphanium.

Molecular Properties

Compound Name2-methylpropyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate;oxophosphanium
PubChem CID160617997
Molecular FormulaC23H38O6P+
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Name2-methylpropyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate;oxophosphanium
SMILESCOc1cccc(OC)c1C(=O)C(CC(C)CC(C)(C)C)C(=O)OCC(C)C.O=[PH2+]
InChIInChI=1S/C23H36O5.H2OP/c1-15(2)14-28-22(25)17(12-16(3)13-23(4,5)6)21(24)20-18(26-7)10-9-11-19(20)27-8;1-2/h9-11,15-17H,12-14H2,1-8H3;2H2/q;+1
InChIKeyRYSACPAYTRQOAO-UHFFFAOYSA-N
XLogP5.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate;oxophosphanium?
The IUPAC name of 2-methylpropyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate;oxophosphanium (CID 160617997) is 2-methylpropyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate;oxophosphanium.
What is the SMILES notation for 2-methylpropyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate;oxophosphanium?
The canonical SMILES for 2-methylpropyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate;oxophosphanium is COc1cccc(OC)c1C(=O)C(CC(C)CC(C)(C)C)C(=O)OCC(C)C.O=[PH2+].
What is the InChIKey of 2-methylpropyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate;oxophosphanium?
The InChIKey is RYSACPAYTRQOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O5.H2OP/c1-15(2)14-28-22(25)17(12-16(3)13-23(4,5)6)21(24)20-18(26-7)10-9-11-19(20)27-8;1-2/h9-11,15-17H,12-14H2,1-8H3;2H2/q;+1.
What are the key properties of 2-methylpropyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate;oxophosphanium?
2-methylpropyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate;oxophosphanium has a molecular weight of 441.53 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate;oxophosphanium is sourced from PubChem (CID 160617997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).