2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid

C11H18O2 — CID 535109

IUPAC2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
SMILESCC1C(C(=O)O)CC2CC1C2(C)C
InChIInChI=1S/C11H18O2/c1-6-8(10(12)13)4-7-5-9(6)11(7,2)3/h6-9H,4-5H2,1-3H3,(H,12,13)
InChIKeyYCJJWXPLEWSYFQ-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.39
Rot. Bonds1

About 2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid

2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid (PubChem CID 535109) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
PubChem CID535109
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
SMILESCC1C(C(=O)O)CC2CC1C2(C)C
InChIInChI=1S/C11H18O2/c1-6-8(10(12)13)4-7-5-9(6)11(7,2)3/h6-9H,4-5H2,1-3H3,(H,12,13)
InChIKeyYCJJWXPLEWSYFQ-UHFFFAOYSA-N
XLogP2.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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IG 10
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4'-Butyl-1,1'-bi(cyclohexyl)-4-carboxylic acid
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Trans-4'-ethyl-(1,1'-bicyclohexyl)-4-carboxylic acid
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p-Menthane-3-carboxylic acid
CID 97896
(1,1'-Bicyclohexyl)-1-carboxylic acid
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4-Methylbicyclo[2.2.2]octane-1-carboxylic acid
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CID 656885

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid?
The IUPAC name of 2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid (CID 535109) is 2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid.
What is the SMILES notation for 2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid?
The canonical SMILES for 2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid is CC1C(C(=O)O)CC2CC1C2(C)C.
What is the InChIKey of 2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid?
The InChIKey is YCJJWXPLEWSYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-6-8(10(12)13)4-7-5-9(6)11(7,2)3/h6-9H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid?
2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid has a molecular weight of 182.26 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid is sourced from PubChem (CID 535109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).