tert-butyl acetate;4-methyl-2-[(1-methylcyclobutyl)methyl]hexanoic acid

C19H36O4 — CID 177059780

IUPACtert-butyl acetate;4-methyl-2-[(1-methylcyclobutyl)methyl]hexanoic acid
SMILESCC(=O)OC(C)(C)C.CCC(C)CC(CC1(C)CCC1)C(=O)O
InChIInChI=1S/C13H24O2.C6H12O2/c1-4-10(2)8-11(12(14)15)9-13(3)6-5-7-13;1-5(7)8-6(2,3)4/h10-11H,4-9H2,1-3H3,(H,14,15);1-4H3
InChIKeyPRNBOHYGLADJKR-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.05
Rot. Bonds6

About tert-butyl acetate;4-methyl-2-[(1-methylcyclobutyl)methyl]hexanoic acid

tert-butyl acetate;4-methyl-2-[(1-methylcyclobutyl)methyl]hexanoic acid (PubChem CID 177059780) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is tert-butyl acetate;4-methyl-2-[(1-methylcyclobutyl)methyl]hexanoic acid.

Molecular Properties

Compound Nametert-butyl acetate;4-methyl-2-[(1-methylcyclobutyl)methyl]hexanoic acid
PubChem CID177059780
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Nametert-butyl acetate;4-methyl-2-[(1-methylcyclobutyl)methyl]hexanoic acid
SMILESCC(=O)OC(C)(C)C.CCC(C)CC(CC1(C)CCC1)C(=O)O
InChIInChI=1S/C13H24O2.C6H12O2/c1-4-10(2)8-11(12(14)15)9-13(3)6-5-7-13;1-5(7)8-6(2,3)4/h10-11H,4-9H2,1-3H3,(H,14,15);1-4H3
InChIKeyPRNBOHYGLADJKR-UHFFFAOYSA-N
XLogP5.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid
CID 54311211
tert-butyl acetate;4-methyl-1-propoxyhexan-2-ol
CID 144890776
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]heptanoic acid
CID 21031299
1-methyl-1-(2-methylbutyl)cyclopentane
CID 123846035
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
tert-butyl (3R)-3-methylpentanoate
CID 158245009
tert-butyl acetate
CID 159704758
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031872
(2S,4S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031873
(2S,4S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 10467743
3-(2-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 63132149
sodium tert-butyl acetate
CID 22391906

Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;4-methyl-2-[(1-methylcyclobutyl)methyl]hexanoic acid?
The IUPAC name of tert-butyl acetate;4-methyl-2-[(1-methylcyclobutyl)methyl]hexanoic acid (CID 177059780) is tert-butyl acetate;4-methyl-2-[(1-methylcyclobutyl)methyl]hexanoic acid.
What is the SMILES notation for tert-butyl acetate;4-methyl-2-[(1-methylcyclobutyl)methyl]hexanoic acid?
The canonical SMILES for tert-butyl acetate;4-methyl-2-[(1-methylcyclobutyl)methyl]hexanoic acid is CC(=O)OC(C)(C)C.CCC(C)CC(CC1(C)CCC1)C(=O)O.
What is the InChIKey of tert-butyl acetate;4-methyl-2-[(1-methylcyclobutyl)methyl]hexanoic acid?
The InChIKey is PRNBOHYGLADJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2.C6H12O2/c1-4-10(2)8-11(12(14)15)9-13(3)6-5-7-13;1-5(7)8-6(2,3)4/h10-11H,4-9H2,1-3H3,(H,14,15);1-4H3.
What are the key properties of tert-butyl acetate;4-methyl-2-[(1-methylcyclobutyl)methyl]hexanoic acid?
tert-butyl acetate;4-methyl-2-[(1-methylcyclobutyl)methyl]hexanoic acid has a molecular weight of 328.49 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;4-methyl-2-[(1-methylcyclobutyl)methyl]hexanoic acid is sourced from PubChem (CID 177059780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).