3-tert-butyl-6,6-dimethyl-4-oxoheptanoic acid

C13H24O3 — CID 158829746

IUPAC3-tert-butyl-6,6-dimethyl-4-oxoheptanoic acid
SMILESCC(C)(C)CC(=O)C(CC(=O)O)C(C)(C)C
InChIInChI=1S/C13H24O3/c1-12(2,3)8-10(14)9(7-11(15)16)13(4,5)6/h9H,7-8H2,1-6H3,(H,15,16)
InChIKeyBWPCRBKVXNBAJU-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.13
Rot. Bonds4

About 3-tert-butyl-6,6-dimethyl-4-oxoheptanoic acid

3-tert-butyl-6,6-dimethyl-4-oxoheptanoic acid (PubChem CID 158829746) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 3-tert-butyl-6,6-dimethyl-4-oxoheptanoic acid.

Molecular Properties

Compound Name3-tert-butyl-6,6-dimethyl-4-oxoheptanoic acid
PubChem CID158829746
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name3-tert-butyl-6,6-dimethyl-4-oxoheptanoic acid
SMILESCC(C)(C)CC(=O)C(CC(=O)O)C(C)(C)C
InChIInChI=1S/C13H24O3/c1-12(2,3)8-10(14)9(7-11(15)16)13(4,5)6/h9H,7-8H2,1-6H3,(H,15,16)
InChIKeyBWPCRBKVXNBAJU-UHFFFAOYSA-N
XLogP3.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6,6-dimethyl-4-oxoheptanoic acid?
The IUPAC name of 3-tert-butyl-6,6-dimethyl-4-oxoheptanoic acid (CID 158829746) is 3-tert-butyl-6,6-dimethyl-4-oxoheptanoic acid.
What is the SMILES notation for 3-tert-butyl-6,6-dimethyl-4-oxoheptanoic acid?
The canonical SMILES for 3-tert-butyl-6,6-dimethyl-4-oxoheptanoic acid is CC(C)(C)CC(=O)C(CC(=O)O)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-6,6-dimethyl-4-oxoheptanoic acid?
The InChIKey is BWPCRBKVXNBAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-12(2,3)8-10(14)9(7-11(15)16)13(4,5)6/h9H,7-8H2,1-6H3,(H,15,16).
What are the key properties of 3-tert-butyl-6,6-dimethyl-4-oxoheptanoic acid?
3-tert-butyl-6,6-dimethyl-4-oxoheptanoic acid has a molecular weight of 228.33 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6,6-dimethyl-4-oxoheptanoic acid is sourced from PubChem (CID 158829746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).