3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate

C17H27O4P — CID 122695164

IUPAC3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate
SMILESCCOP(C)(=O)CCc1ccc(C(=O)OC(C)C(C)C)cc1
InChIInChI=1S/C17H27O4P/c1-6-20-22(5,19)12-11-15-7-9-16(10-8-15)17(18)21-14(4)13(2)3/h7-10,13-14H,6,11-12H2,1-5H3
InChIKeyDSCWFWNAHXISBJ-UHFFFAOYSA-N
MW326.37 g/mol
LogP4.37
Rot. Bonds8

About 3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate

3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate (PubChem CID 122695164) has the molecular formula C17H27O4P and a molecular weight of 326.37 g/mol. Its IUPAC name is 3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate.

Molecular Properties

Compound Name3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate
PubChem CID122695164
Molecular FormulaC17H27O4P
Molecular Weight326.37 g/mol
Exact Mass326.16
IUPAC Name3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate
SMILESCCOP(C)(=O)CCc1ccc(C(=O)OC(C)C(C)C)cc1
InChIInChI=1S/C17H27O4P/c1-6-20-22(5,19)12-11-15-7-9-16(10-8-15)17(18)21-14(4)13(2)3/h7-10,13-14H,6,11-12H2,1-5H3
InChIKeyDSCWFWNAHXISBJ-UHFFFAOYSA-N
XLogP4.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutan-2-yl 4-decylbenzoate
CID 58097056
2-[ethoxy(methyl)phosphoryl]ethylbenzene
CID 141455877
[3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate
CID 66727918
4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate
CID 66727816
[3-ethyl-4-(4-propylbenzoyl)oxyhexan-2-yl] 4-propylbenzoate
CID 121293563
propan-2-yl 4-ethylbenzoate
CID 583760
4-O-(3-methylbutan-2-yl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91743407
[5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate
CID 23125991
(1-ethoxy-3-methyl-1-oxobutan-2-yl) 4-decylbenzoate
CID 58096530
[(1R)-1-diethoxyphosphorylethyl] benzoate
CID 101479504
[2-methyl-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate
CID 173265903
1-[2,3-dimethylbutan-2-yloxy(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[1-ethoxycarbonyloxyethoxy(3-methylbutan-2-yloxy)phosphoryl]oxyethyl acetate;1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate;methane;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[ethoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate
CID 167623740

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate?
The IUPAC name of 3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate (CID 122695164) is 3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate.
What is the SMILES notation for 3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate?
The canonical SMILES for 3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate is CCOP(C)(=O)CCc1ccc(C(=O)OC(C)C(C)C)cc1.
What is the InChIKey of 3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate?
The InChIKey is DSCWFWNAHXISBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27O4P/c1-6-20-22(5,19)12-11-15-7-9-16(10-8-15)17(18)21-14(4)13(2)3/h7-10,13-14H,6,11-12H2,1-5H3.
What are the key properties of 3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate?
3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate has a molecular weight of 326.37 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate is sourced from PubChem (CID 122695164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).