hexacyclo[6.4.0.02,11.03,7.05,9.010,12]dodecan-4-one

C12H12O — CID 130029183

IUPAChexacyclo[6.4.0.02,11.03,7.05,9.010,12]dodecan-4-one
SMILESO=C1C2CC3C1C1C4C3C2C2C1C42
InChIInChI=1S/C12H12O/c13-12-3-1-2-4-5(3)8-10-7(4)9(6(2)12)11(8)10/h2-11H,1H2
InChIKeyOOJNYKQUPUDPGY-UHFFFAOYSA-N
MW172.23 g/mol
LogP1.19
Rot. Bonds

About hexacyclo[6.4.0.02,11.03,7.05,9.010,12]dodecan-4-one

hexacyclo[6.4.0.02,11.03,7.05,9.010,12]dodecan-4-one (PubChem CID 130029183) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is hexacyclo[6.4.0.02,11.03,7.05,9.010,12]dodecan-4-one.

Molecular Properties

Compound Namehexacyclo[6.4.0.02,11.03,7.05,9.010,12]dodecan-4-one
PubChem CID130029183
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Namehexacyclo[6.4.0.02,11.03,7.05,9.010,12]dodecan-4-one
SMILESO=C1C2CC3C1C1C4C3C2C2C1C42
InChIInChI=1S/C12H12O/c13-12-3-1-2-4-5(3)8-10-7(4)9(6(2)12)11(8)10/h2-11H,1H2
InChIKeyOOJNYKQUPUDPGY-UHFFFAOYSA-N
XLogP1.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of hexacyclo[6.4.0.02,11.03,7.05,9.010,12]dodecan-4-one?
The IUPAC name of hexacyclo[6.4.0.02,11.03,7.05,9.010,12]dodecan-4-one (CID 130029183) is hexacyclo[6.4.0.02,11.03,7.05,9.010,12]dodecan-4-one.
What is the SMILES notation for hexacyclo[6.4.0.02,11.03,7.05,9.010,12]dodecan-4-one?
The canonical SMILES for hexacyclo[6.4.0.02,11.03,7.05,9.010,12]dodecan-4-one is O=C1C2CC3C1C1C4C3C2C2C1C42.
What is the InChIKey of hexacyclo[6.4.0.02,11.03,7.05,9.010,12]dodecan-4-one?
The InChIKey is OOJNYKQUPUDPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O/c13-12-3-1-2-4-5(3)8-10-7(4)9(6(2)12)11(8)10/h2-11H,1H2.
What are the key properties of hexacyclo[6.4.0.02,11.03,7.05,9.010,12]dodecan-4-one?
hexacyclo[6.4.0.02,11.03,7.05,9.010,12]dodecan-4-one has a molecular weight of 172.23 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexacyclo[6.4.0.02,11.03,7.05,9.010,12]dodecan-4-one is sourced from PubChem (CID 130029183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).