(1S,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid

C11H16O3 — CID 55250421

IUPAC(1S,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)C2C(=O)O
InChIInChI=1S/C11H16O3/c1-10(2)6-4-5-11(10,3)8(12)7(6)9(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)/t6-,7?,11+/m0/s1
InChIKeyXNMVAVGXJZFTEH-NSMOOJLNSA-N
MW196.25 g/mol
LogP1.71
Rot. Bonds1

About (1S,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 55250421) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1S,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID55250421
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1S,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)C2C(=O)O
InChIInChI=1S/C11H16O3/c1-10(2)6-4-5-11(10,3)8(12)7(6)9(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)/t6-,7?,11+/m0/s1
InChIKeyXNMVAVGXJZFTEH-NSMOOJLNSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid (CID 55250421) is (1S,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid is CC1(C)[C@H]2CC[C@]1(C)C(=O)C2C(=O)O.
What is the InChIKey of (1S,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is XNMVAVGXJZFTEH-NSMOOJLNSA-N. The full InChI is InChI=1S/C11H16O3/c1-10(2)6-4-5-11(10,3)8(12)7(6)9(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)/t6-,7?,11+/m0/s1.
What are the key properties of (1S,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-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,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 55250421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).