9-methyl-4-oxatricyclo[4.4.1.13,9]dodecan-5-one

C12H18O2 — CID 59832837

IUPAC9-methyl-4-oxatricyclo[4.4.1.13,9]dodecan-5-one
SMILESCC12CCC3CC(CC(C1)OC3=O)C2
InChIInChI=1S/C12H18O2/c1-12-3-2-9-4-8(6-12)5-10(7-12)14-11(9)13/h8-10H,2-7H2,1H3
InChIKeyANCHIMHHWWLDDC-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.52
Rot. Bonds

About 9-methyl-4-oxatricyclo[4.4.1.13,9]dodecan-5-one

9-methyl-4-oxatricyclo[4.4.1.13,9]dodecan-5-one (PubChem CID 59832837) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 9-methyl-4-oxatricyclo[4.4.1.13,9]dodecan-5-one.

Molecular Properties

Compound Name9-methyl-4-oxatricyclo[4.4.1.13,9]dodecan-5-one
PubChem CID59832837
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name9-methyl-4-oxatricyclo[4.4.1.13,9]dodecan-5-one
SMILESCC12CCC3CC(CC(C1)OC3=O)C2
InChIInChI=1S/C12H18O2/c1-12-3-2-9-4-8(6-12)5-10(7-12)14-11(9)13/h8-10H,2-7H2,1H3
InChIKeyANCHIMHHWWLDDC-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-amino-8-methyl-5-oxatricyclo[4.4.1.13,9]dodecan-4-one
CID 167249898
ethane;methanol;6-oxabicyclo[3.2.1]octan-7-one
CID 90865162
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2-bromoacetate
CID 88899734
3-methyl-7-oxabicyclo[4.2.1]nonan-8-one
CID 123527632
3-methyl-6-oxabicyclo[3.2.2]nonan-7-one
CID 123684123
ethane;1-methylbicyclo[2.2.1]heptane
CID 164557496
(methoxyamino)sulfanyl 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 88990260
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2,2-dimethylbutanoate
CID 90180567
1-[2-(3-oxobut-1-en-2-yloxy)ethoxy]-4-oxatricyclo[4.3.1.13,8]undecan-5-one
CID 141244264
6-oxatetracyclo[6.3.1.03,10.05,10]dodecan-7-one
CID 154506458
1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2,2-dimethylbutanoate
CID 90180568
(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 98073935

Frequently Asked Questions

What is the IUPAC name of 9-methyl-4-oxatricyclo[4.4.1.13,9]dodecan-5-one?
The IUPAC name of 9-methyl-4-oxatricyclo[4.4.1.13,9]dodecan-5-one (CID 59832837) is 9-methyl-4-oxatricyclo[4.4.1.13,9]dodecan-5-one.
What is the SMILES notation for 9-methyl-4-oxatricyclo[4.4.1.13,9]dodecan-5-one?
The canonical SMILES for 9-methyl-4-oxatricyclo[4.4.1.13,9]dodecan-5-one is CC12CCC3CC(CC(C1)OC3=O)C2.
What is the InChIKey of 9-methyl-4-oxatricyclo[4.4.1.13,9]dodecan-5-one?
The InChIKey is ANCHIMHHWWLDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-12-3-2-9-4-8(6-12)5-10(7-12)14-11(9)13/h8-10H,2-7H2,1H3.
What are the key properties of 9-methyl-4-oxatricyclo[4.4.1.13,9]dodecan-5-one?
9-methyl-4-oxatricyclo[4.4.1.13,9]dodecan-5-one has a molecular weight of 194.27 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-4-oxatricyclo[4.4.1.13,9]dodecan-5-one is sourced from PubChem (CID 59832837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).