2,3,6,6-tetramethylheptanoic acid

C11H22O2 — CID 81009492

IUPAC2,3,6,6-tetramethylheptanoic acid
SMILESCC(CCC(C)(C)C)C(C)C(=O)O
InChIInChI=1S/C11H22O2/c1-8(9(2)10(12)13)6-7-11(3,4)5/h8-9H,6-7H2,1-5H3,(H,12,13)
InChIKeyPJAKNFBVIKLBMM-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.17
Rot. Bonds4

About 2,3,6,6-tetramethylheptanoic acid

2,3,6,6-tetramethylheptanoic acid (PubChem CID 81009492) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 2,3,6,6-tetramethylheptanoic acid.

Molecular Properties

Compound Name2,3,6,6-tetramethylheptanoic acid
PubChem CID81009492
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name2,3,6,6-tetramethylheptanoic acid
SMILESCC(CCC(C)(C)C)C(C)C(=O)O
InChIInChI=1S/C11H22O2/c1-8(9(2)10(12)13)6-7-11(3,4)5/h8-9H,6-7H2,1-5H3,(H,12,13)
InChIKeyPJAKNFBVIKLBMM-UHFFFAOYSA-N
XLogP3.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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barium(2+);2-(3,3-dimethylbutyl)propanedioic acid;hydride
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2-(3,3-dimethylbutyl)butanedioic acid
CID 87993022
2-acetyl-5,5-dimethylhexanoic acid
CID 57063936
6-bromo-2,3-dimethylhexanoic acid
CID 18942136
2,9,9-trimethyldecanoic acid
CID 142774628
4,7,7-trimethyloctan-3-ol
CID 63562017
2-(2,2-dimethylpropyl)-3-methylbutanedioic acid;pentadecakis(yttrium)
CID 161214648
(2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 170324180
2-acetyloxy-5,5-dimethylhexanoic acid
CID 174761452
2,2-dimethylhexane;2-methylpropanoic acid
CID 159057066
2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid
CID 151564398

Frequently Asked Questions

What is the IUPAC name of 2,3,6,6-tetramethylheptanoic acid?
The IUPAC name of 2,3,6,6-tetramethylheptanoic acid (CID 81009492) is 2,3,6,6-tetramethylheptanoic acid.
What is the SMILES notation for 2,3,6,6-tetramethylheptanoic acid?
The canonical SMILES for 2,3,6,6-tetramethylheptanoic acid is CC(CCC(C)(C)C)C(C)C(=O)O.
What is the InChIKey of 2,3,6,6-tetramethylheptanoic acid?
The InChIKey is PJAKNFBVIKLBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-8(9(2)10(12)13)6-7-11(3,4)5/h8-9H,6-7H2,1-5H3,(H,12,13).
What are the key properties of 2,3,6,6-tetramethylheptanoic acid?
2,3,6,6-tetramethylheptanoic acid has a molecular weight of 186.29 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,6-tetramethylheptanoic acid is sourced from PubChem (CID 81009492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).