3-butan-2-yloxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid

C16H30O4 — CID 89052253

IUPAC3-butan-2-yloxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid
SMILESCCC(C)OC(=O)C(CC(=O)O)(CC(C)C)CC(C)C
InChIInChI=1S/C16H30O4/c1-7-13(6)20-15(19)16(8-11(2)3,9-12(4)5)10-14(17)18/h11-13H,7-10H2,1-6H3,(H,17,18)
InChIKeyAUXVTJZQQXEXAZ-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.88
Rot. Bonds9

About 3-butan-2-yloxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid

3-butan-2-yloxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid (PubChem CID 89052253) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 3-butan-2-yloxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid.

Molecular Properties

Compound Name3-butan-2-yloxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid
PubChem CID89052253
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name3-butan-2-yloxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid
SMILESCCC(C)OC(=O)C(CC(=O)O)(CC(C)C)CC(C)C
InChIInChI=1S/C16H30O4/c1-7-13(6)20-15(19)16(8-11(2)3,9-12(4)5)10-14(17)18/h11-13H,7-10H2,1-6H3,(H,17,18)
InChIKeyAUXVTJZQQXEXAZ-UHFFFAOYSA-N
XLogP3.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-butan-2-yloxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-2-butan-2-yloxycarbonyl-4-methylpentanoic acid
CID 88932542
5-methyl-3-(2-methylpropoxycarbonyl)-3-(2-methylpropyl)hexanoic acid
CID 89052204
3-ethyl-3-(1,1,1-trifluoropropan-2-yloxycarbonyl)pentanoic acid
CID 54020408
3-dodecan-2-yloxycarbonyl-5-hydroxy-3-(2-hydroxypropyl)hexanoic acid
CID 87563805
4-amino-3,3-bis(2-methylpropyl)hexanoic acid
CID 114868864
dibutan-2-yl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 139989360
butan-2-yl 2-bromo-2,2-difluoroacetate
CID 87123357
3-ethyl-3-(2-methylpropoxycarbonyl)pentanoic acid
CID 87559414
butan-2-yl 2-butan-2-yloxycarbonyloxy-2-methylpropanoate
CID 166505189
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
acetylene;butan-2-yl hydrogen carbonate
CID 87851558
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid?
The IUPAC name of 3-butan-2-yloxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid (CID 89052253) is 3-butan-2-yloxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid.
What is the SMILES notation for 3-butan-2-yloxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid?
The canonical SMILES for 3-butan-2-yloxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid is CCC(C)OC(=O)C(CC(=O)O)(CC(C)C)CC(C)C.
What is the InChIKey of 3-butan-2-yloxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid?
The InChIKey is AUXVTJZQQXEXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-7-13(6)20-15(19)16(8-11(2)3,9-12(4)5)10-14(17)18/h11-13H,7-10H2,1-6H3,(H,17,18).
What are the key properties of 3-butan-2-yloxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid?
3-butan-2-yloxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid has a molecular weight of 286.41 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid is sourced from PubChem (CID 89052253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).