(1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid

C11H18O2 — CID 130934448

IUPAC(1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1(C)C(C(=O)O)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C11H18O2/c1-10(2)7-4-5-11(3,6-7)8(10)9(12)13/h7-8H,4-6H2,1-3H3,(H,12,13)/t7-,8?,11+/m0/s1
InChIKeyMKQGYZBZONLTKB-MUWNOXIOSA-N
MW182.26 g/mol
LogP2.53
Rot. Bonds1

About (1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid

(1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 130934448) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID130934448
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1(C)C(C(=O)O)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C11H18O2/c1-10(2)7-4-5-11(3,6-7)8(10)9(12)13/h7-8H,4-6H2,1-3H3,(H,12,13)/t7-,8?,11+/m0/s1
InChIKeyMKQGYZBZONLTKB-MUWNOXIOSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 130934448) is (1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid is CC1(C)C(C(=O)O)[C@]2(C)CC[C@H]1C2.
What is the InChIKey of (1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is MKQGYZBZONLTKB-MUWNOXIOSA-N. The full InChI is InChI=1S/C11H18O2/c1-10(2)7-4-5-11(3,6-7)8(10)9(12)13/h7-8H,4-6H2,1-3H3,(H,12,13)/t7-,8?,11+/m0/s1.
What are the key properties of (1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 182.26 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 130934448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).