(1S)-1,5,5-trimethylbicyclo[2.2.1]heptane-2,3-dione

C10H14O2 — CID 130621923

IUPAC(1S)-1,5,5-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC1(C)C[C@]2(C)CC1C(=O)C2=O
InChIInChI=1S/C10H14O2/c1-9(2)5-10(3)4-6(9)7(11)8(10)12/h6H,4-5H2,1-3H3/t6?,10-/m0/s1
InChIKeyUJBKXELBMSIHAT-TYICEKJOSA-N
MW166.22 g/mol
LogP1.58
Rot. Bonds

About (1S)-1,5,5-trimethylbicyclo[2.2.1]heptane-2,3-dione

(1S)-1,5,5-trimethylbicyclo[2.2.1]heptane-2,3-dione (PubChem CID 130621923) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1S)-1,5,5-trimethylbicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Name(1S)-1,5,5-trimethylbicyclo[2.2.1]heptane-2,3-dione
PubChem CID130621923
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1S)-1,5,5-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC1(C)C[C@]2(C)CC1C(=O)C2=O
InChIInChI=1S/C10H14O2/c1-9(2)5-10(3)4-6(9)7(11)8(10)12/h6H,4-5H2,1-3H3/t6?,10-/m0/s1
InChIKeyUJBKXELBMSIHAT-TYICEKJOSA-N
XLogP1.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1,5,5-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of (1S)-1,5,5-trimethylbicyclo[2.2.1]heptane-2,3-dione (CID 130621923) is (1S)-1,5,5-trimethylbicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for (1S)-1,5,5-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for (1S)-1,5,5-trimethylbicyclo[2.2.1]heptane-2,3-dione is CC1(C)C[C@]2(C)CC1C(=O)C2=O.
What is the InChIKey of (1S)-1,5,5-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is UJBKXELBMSIHAT-TYICEKJOSA-N. The full InChI is InChI=1S/C10H14O2/c1-9(2)5-10(3)4-6(9)7(11)8(10)12/h6H,4-5H2,1-3H3/t6?,10-/m0/s1.
What are the key properties of (1S)-1,5,5-trimethylbicyclo[2.2.1]heptane-2,3-dione?
(1S)-1,5,5-trimethylbicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 166.22 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1,5,5-trimethylbicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 130621923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).