(1S)-2,6,6-trimethyl-3-oxobicyclo[3.1.1]heptane-1-carboxylic acid

C11H16O3 — CID 141018820

IUPAC(1S)-2,6,6-trimethyl-3-oxobicyclo[3.1.1]heptane-1-carboxylic acid
SMILESCC1C(=O)CC2C[C@@]1(C(=O)O)C2(C)C
InChIInChI=1S/C11H16O3/c1-6-8(12)4-7-5-11(6,9(13)14)10(7,2)3/h6-7H,4-5H2,1-3H3,(H,13,14)/t6?,7?,11-/m1/s1
InChIKeyGPCWKDMOJZSNRJ-UAAUVXIDSA-N
MW196.25 g/mol
LogP1.71
Rot. Bonds1

About (1S)-2,6,6-trimethyl-3-oxobicyclo[3.1.1]heptane-1-carboxylic acid

(1S)-2,6,6-trimethyl-3-oxobicyclo[3.1.1]heptane-1-carboxylic acid (PubChem CID 141018820) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1S)-2,6,6-trimethyl-3-oxobicyclo[3.1.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2,6,6-trimethyl-3-oxobicyclo[3.1.1]heptane-1-carboxylic acid
PubChem CID141018820
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1S)-2,6,6-trimethyl-3-oxobicyclo[3.1.1]heptane-1-carboxylic acid
SMILESCC1C(=O)CC2C[C@@]1(C(=O)O)C2(C)C
InChIInChI=1S/C11H16O3/c1-6-8(12)4-7-5-11(6,9(13)14)10(7,2)3/h6-7H,4-5H2,1-3H3,(H,13,14)/t6?,7?,11-/m1/s1
InChIKeyGPCWKDMOJZSNRJ-UAAUVXIDSA-N
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,6,6-trimethyl-3-oxobicyclo[3.1.1]heptane-1-carboxylic acid?
The IUPAC name of (1S)-2,6,6-trimethyl-3-oxobicyclo[3.1.1]heptane-1-carboxylic acid (CID 141018820) is (1S)-2,6,6-trimethyl-3-oxobicyclo[3.1.1]heptane-1-carboxylic acid.
What is the SMILES notation for (1S)-2,6,6-trimethyl-3-oxobicyclo[3.1.1]heptane-1-carboxylic acid?
The canonical SMILES for (1S)-2,6,6-trimethyl-3-oxobicyclo[3.1.1]heptane-1-carboxylic acid is CC1C(=O)CC2C[C@@]1(C(=O)O)C2(C)C.
What is the InChIKey of (1S)-2,6,6-trimethyl-3-oxobicyclo[3.1.1]heptane-1-carboxylic acid?
The InChIKey is GPCWKDMOJZSNRJ-UAAUVXIDSA-N. The full InChI is InChI=1S/C11H16O3/c1-6-8(12)4-7-5-11(6,9(13)14)10(7,2)3/h6-7H,4-5H2,1-3H3,(H,13,14)/t6?,7?,11-/m1/s1.
What are the key properties of (1S)-2,6,6-trimethyl-3-oxobicyclo[3.1.1]heptane-1-carboxylic acid?
(1S)-2,6,6-trimethyl-3-oxobicyclo[3.1.1]heptane-1-carboxylic acid has a molecular weight of 196.25 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,6,6-trimethyl-3-oxobicyclo[3.1.1]heptane-1-carboxylic acid is sourced from PubChem (CID 141018820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).