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

Medica 16
CID 121871
2,2,18,18-Tetramethyl-10-oxononadecanedioic acid
CID 11304084
2,2,14,14-Tetramethyl-8-oxopentadecanedioic acid
CID 11336822
2,2,16,16-Tetramethyl-9-oxoheptadecanedioic acid
CID 11337688
2,2,13,13-Tetramethyl-7-oxotetradecanedioic acid
CID 11404694
8-Acetyl-12-hydroxy-12-methylheptadecanoic acid
CID 20322269
8-Acetyl-12-oxoheptadecanoic Acid
CID 20322271
2,2,6,10,14-Pentamethylpentadecanoic acid
CID 85599123
3,3,16,16-Tetramethyl-octadecanedioic acid
CID 11523584
3,3,12,12-Tetramethyltetradecanedioic acid
CID 14614313
3,3,18,18-Tetramethyl-icosanedioic acid
CID 14614316
2,2,3-Trimethyltridecanoic acid
CID 18521421

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).