tert-butyl propanoate;ethyl 2,5-difluoro-3-methoxy-4-methylbenzoate;3-methylhexane

C25H42F2O5 — CID 144942154

IUPACtert-butyl propanoate;ethyl 2,5-difluoro-3-methoxy-4-methylbenzoate;3-methylhexane
SMILESCCC(=O)OC(C)(C)C.CCCC(C)CC.CCOC(=O)c1cc(F)c(C)c(OC)c1F
InChIInChI=1S/C11H12F2O3.C7H14O2.C7H16/c1-4-16-11(14)7-5-8(12)6(2)10(15-3)9(7)13;1-5-6(8)9-7(2,3)4;1-4-6-7(3)5-2/h5H,4H2,1-3H3;5H2,1-4H3;7H,4-6H2,1-3H3
InChIKeySJNBDHTVXRGLGD-UHFFFAOYSA-N
MW460.60 g/mol
LogP7.03
Rot. Bonds7

About tert-butyl propanoate;ethyl 2,5-difluoro-3-methoxy-4-methylbenzoate;3-methylhexane

tert-butyl propanoate;ethyl 2,5-difluoro-3-methoxy-4-methylbenzoate;3-methylhexane (PubChem CID 144942154) has the molecular formula C25H42F2O5 and a molecular weight of 460.60 g/mol. Its IUPAC name is tert-butyl propanoate;ethyl 2,5-difluoro-3-methoxy-4-methylbenzoate;3-methylhexane.

Molecular Properties

Compound Nametert-butyl propanoate;ethyl 2,5-difluoro-3-methoxy-4-methylbenzoate;3-methylhexane
PubChem CID144942154
Molecular FormulaC25H42F2O5
Molecular Weight460.60 g/mol
Exact Mass460.30
IUPAC Nametert-butyl propanoate;ethyl 2,5-difluoro-3-methoxy-4-methylbenzoate;3-methylhexane
SMILESCCC(=O)OC(C)(C)C.CCCC(C)CC.CCOC(=O)c1cc(F)c(C)c(OC)c1F
InChIInChI=1S/C11H12F2O3.C7H14O2.C7H16/c1-4-16-11(14)7-5-8(12)6(2)10(15-3)9(7)13;1-5-6(8)9-7(2,3)4;1-4-6-7(3)5-2/h5H,4H2,1-3H3;5H2,1-4H3;7H,4-6H2,1-3H3
InChIKeySJNBDHTVXRGLGD-UHFFFAOYSA-N
XLogP7.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl propanoate;ethyl 2,5-difluoro-3-methoxy-4-methylbenzoate;3-methylhexane with MolForge

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Related Compounds

ethyl 4-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,5-trifluorobenzoate
CID 10337480
4-hydroxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate
CID 87347665
ethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate
CID 178095802
ethyl 2,3,5-trifluoro-4-hydroxybenzoate
CID 46311393
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909
ethyl 8-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinoline-3-carboxylate
CID 67124202
ethyl 4-(2-ethoxy-2-oxoethyl)-2,3,5-trifluorobenzoate
CID 22666446
3-O-tert-butyl 1-O-methyl 2-(2-chloro-5-ethoxycarbonyl-3-fluoro-4-pyridinyl)propanedioate
CID 172607422
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249
ethyl 3-(bromomethyl)-2-fluoro-5-methoxybenzoate
CID 130056344
ethyl 3-(2,5-difluoro-4-iodo-3-methylphenyl)-3-oxopropanoate
CID 91827957

Frequently Asked Questions

What is the IUPAC name of tert-butyl propanoate;ethyl 2,5-difluoro-3-methoxy-4-methylbenzoate;3-methylhexane?
The IUPAC name of tert-butyl propanoate;ethyl 2,5-difluoro-3-methoxy-4-methylbenzoate;3-methylhexane (CID 144942154) is tert-butyl propanoate;ethyl 2,5-difluoro-3-methoxy-4-methylbenzoate;3-methylhexane.
What is the SMILES notation for tert-butyl propanoate;ethyl 2,5-difluoro-3-methoxy-4-methylbenzoate;3-methylhexane?
The canonical SMILES for tert-butyl propanoate;ethyl 2,5-difluoro-3-methoxy-4-methylbenzoate;3-methylhexane is CCC(=O)OC(C)(C)C.CCCC(C)CC.CCOC(=O)c1cc(F)c(C)c(OC)c1F.
What is the InChIKey of tert-butyl propanoate;ethyl 2,5-difluoro-3-methoxy-4-methylbenzoate;3-methylhexane?
The InChIKey is SJNBDHTVXRGLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3.C7H14O2.C7H16/c1-4-16-11(14)7-5-8(12)6(2)10(15-3)9(7)13;1-5-6(8)9-7(2,3)4;1-4-6-7(3)5-2/h5H,4H2,1-3H3;5H2,1-4H3;7H,4-6H2,1-3H3.
What are the key properties of tert-butyl propanoate;ethyl 2,5-difluoro-3-methoxy-4-methylbenzoate;3-methylhexane?
tert-butyl propanoate;ethyl 2,5-difluoro-3-methoxy-4-methylbenzoate;3-methylhexane has a molecular weight of 460.60 g/mol, XLogP of 7.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl propanoate;ethyl 2,5-difluoro-3-methoxy-4-methylbenzoate;3-methylhexane is sourced from PubChem (CID 144942154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).