1-O-(2-methylpropyl) 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate

C14H23F3O4 — CID 91693655

IUPAC1-O-(2-methylpropyl) 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OCC(C)C)C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C14H23F3O4/c1-6-13(7-2,11(18)20-8-9(3)4)12(19)21-10(5)14(15,16)17/h9-10H,6-8H2,1-5H3
InChIKeyCAPXWQRHMYIMDV-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.49
Rot. Bonds7

About 1-O-(2-methylpropyl) 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate

1-O-(2-methylpropyl) 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate (PubChem CID 91693655) has the molecular formula C14H23F3O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate
PubChem CID91693655
Molecular FormulaC14H23F3O4
Molecular Weight312.33 g/mol
Exact Mass312.15
IUPAC Name1-O-(2-methylpropyl) 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OCC(C)C)C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C14H23F3O4/c1-6-13(7-2,11(18)20-8-9(3)4)12(19)21-10(5)14(15,16)17/h9-10H,6-8H2,1-5H3
InChIKeyCAPXWQRHMYIMDV-UHFFFAOYSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 2,2-diethylbutanoate
CID 139972882
3-ethyl-3-(1,1,1-trifluoropropan-2-yloxycarbonyl)pentanoic acid
CID 54020408
2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 123435278
1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703244
1-O-(2-ethylbutyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732372
1-O-(3-fluorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
CID 91708924
1-O-(2-methylpropyl) 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710099
icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 159872205
1-O-[(3-chlorophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
CID 91712484
[(2R)-2-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
CID 14535341
bis(2-methylpropyl) 2,3-diethoxy-2,3-dimethylbutanedioate
CID 139989397
1,1,1-trifluoropropan-2-yl butanoate
CID 135290882

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2-methylpropyl) 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate (CID 91693655) is 1-O-(2-methylpropyl) 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2-methylpropyl) 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2-methylpropyl) 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate is CCC(CC)(C(=O)OCC(C)C)C(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-(2-methylpropyl) 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate?
The InChIKey is CAPXWQRHMYIMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O4/c1-6-13(7-2,11(18)20-8-9(3)4)12(19)21-10(5)14(15,16)17/h9-10H,6-8H2,1-5H3.
What are the key properties of 1-O-(2-methylpropyl) 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate?
1-O-(2-methylpropyl) 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate has a molecular weight of 312.33 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91693655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).