5-methyl-3-(2-methylpropoxycarbonyl)-3-(2-methylpropyl)hexanoic acid

C16H30O4 — CID 89052204

IUPAC5-methyl-3-(2-methylpropoxycarbonyl)-3-(2-methylpropyl)hexanoic acid
SMILESCC(C)COC(=O)C(CC(=O)O)(CC(C)C)CC(C)C
InChIInChI=1S/C16H30O4/c1-11(2)7-16(8-12(3)4,9-14(17)18)15(19)20-10-13(5)6/h11-13H,7-10H2,1-6H3,(H,17,18)
InChIKeyJHWPDMNHROKZKN-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.74
Rot. Bonds9

About 5-methyl-3-(2-methylpropoxycarbonyl)-3-(2-methylpropyl)hexanoic acid

5-methyl-3-(2-methylpropoxycarbonyl)-3-(2-methylpropyl)hexanoic acid (PubChem CID 89052204) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 5-methyl-3-(2-methylpropoxycarbonyl)-3-(2-methylpropyl)hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-(2-methylpropoxycarbonyl)-3-(2-methylpropyl)hexanoic acid
PubChem CID89052204
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name5-methyl-3-(2-methylpropoxycarbonyl)-3-(2-methylpropyl)hexanoic acid
SMILESCC(C)COC(=O)C(CC(=O)O)(CC(C)C)CC(C)C
InChIInChI=1S/C16H30O4/c1-11(2)7-16(8-12(3)4,9-14(17)18)15(19)20-10-13(5)6/h11-13H,7-10H2,1-6H3,(H,17,18)
InChIKeyJHWPDMNHROKZKN-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-3-(2-methylpropoxycarbonyl)pentanoic acid
CID 87559414
2-methylpropyl 2,2-diethylbutanoate
CID 139972882
3-butan-2-yloxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid
CID 89052253
4-methyl-2,2-bis(2-methylpropyl)pentanamide
CID 170848547
bis(2-methylpropyl) 2,2-bis(3-methylbutyl)butanedioate
CID 175175541
bis(2-methylpropyl) 2-(2-methylpropyl)-2-phenylpropanedioate
CID 118088533
ethyl 2-(aminomethyl)-4-methyl-2-(2,2,2-trifluoroethyl)pentanoate
CID 106488875
ethyl 2-(aminomethyl)-2-(methoxymethyl)-4-methylpentanoate
CID 106488843
bis(2-methylpropyl) 2,2,3-trimethylbutanedioate
CID 22639843
bis(2-methylpropyl) 2,3-diethoxy-2,3-dimethylbutanedioate
CID 139989397
ethyl 2-(aminomethyl)-2-(3-methoxypropyl)-4-methylpentanoate
CID 106488906
bis(2-methylpropyl) 2-ethyl-3,3-bis(2-methylpropyl)-2-tetradecylbutanedioate;2-methyl-2-propan-2-ylbutanedioic acid
CID 175571671

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-methylpropoxycarbonyl)-3-(2-methylpropyl)hexanoic acid?
The IUPAC name of 5-methyl-3-(2-methylpropoxycarbonyl)-3-(2-methylpropyl)hexanoic acid (CID 89052204) is 5-methyl-3-(2-methylpropoxycarbonyl)-3-(2-methylpropyl)hexanoic acid.
What is the SMILES notation for 5-methyl-3-(2-methylpropoxycarbonyl)-3-(2-methylpropyl)hexanoic acid?
The canonical SMILES for 5-methyl-3-(2-methylpropoxycarbonyl)-3-(2-methylpropyl)hexanoic acid is CC(C)COC(=O)C(CC(=O)O)(CC(C)C)CC(C)C.
What is the InChIKey of 5-methyl-3-(2-methylpropoxycarbonyl)-3-(2-methylpropyl)hexanoic acid?
The InChIKey is JHWPDMNHROKZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-11(2)7-16(8-12(3)4,9-14(17)18)15(19)20-10-13(5)6/h11-13H,7-10H2,1-6H3,(H,17,18).
What are the key properties of 5-methyl-3-(2-methylpropoxycarbonyl)-3-(2-methylpropyl)hexanoic acid?
5-methyl-3-(2-methylpropoxycarbonyl)-3-(2-methylpropyl)hexanoic acid has a molecular weight of 286.41 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-methylpropoxycarbonyl)-3-(2-methylpropyl)hexanoic acid is sourced from PubChem (CID 89052204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).