7-propan-2-ylidenebicyclo[3.3.1]nonan-3-one

C12H18O — CID 130038338

IUPAC7-propan-2-ylidenebicyclo[3.3.1]nonan-3-one
SMILESCC(C)=C1CC2CC(=O)CC(C1)C2
InChIInChI=1S/C12H18O/c1-8(2)11-4-9-3-10(5-11)7-12(13)6-9/h9-10H,3-7H2,1-2H3
InChIKeyAGEADWNQWPQUGM-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.10
Rot. Bonds

About 7-propan-2-ylidenebicyclo[3.3.1]nonan-3-one

7-propan-2-ylidenebicyclo[3.3.1]nonan-3-one (PubChem CID 130038338) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 7-propan-2-ylidenebicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name7-propan-2-ylidenebicyclo[3.3.1]nonan-3-one
PubChem CID130038338
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name7-propan-2-ylidenebicyclo[3.3.1]nonan-3-one
SMILESCC(C)=C1CC2CC(=O)CC(C1)C2
InChIInChI=1S/C12H18O/c1-8(2)11-4-9-3-10(5-11)7-12(13)6-9/h9-10H,3-7H2,1-2H3
InChIKeyAGEADWNQWPQUGM-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7,7-dimethylbicyclo[3.3.1]nonan-3-one
CID 118703373
3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one
CID 53429583
(1S,5R)-3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one iodide
CID 56972855
(1S,5R)-7-(hydroxymethyl)bicyclo[3.3.1]nonan-3-one
CID 12561268
(3R)-3-methyl-2-oxabicyclo[3.3.1]nonan-7-one
CID 102191019
tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 98053658
cis-(3S,5R)-3,5-dihydroxycyclohexan-1-one
CID 124561770
(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl) acetate
CID 174986883
3-propan-2-ylidenecyclohexan-1-one
CID 130029806
(4aR,7aR)-6-propan-2-ylidene-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one
CID 22215760
acetic acid;1-azabicyclo[2.2.2]octan-2-one
CID 162310710
1-(2-hydroxy-1-adamantyl)ethanone
CID 591962

Frequently Asked Questions

What is the IUPAC name of 7-propan-2-ylidenebicyclo[3.3.1]nonan-3-one?
The IUPAC name of 7-propan-2-ylidenebicyclo[3.3.1]nonan-3-one (CID 130038338) is 7-propan-2-ylidenebicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 7-propan-2-ylidenebicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 7-propan-2-ylidenebicyclo[3.3.1]nonan-3-one is CC(C)=C1CC2CC(=O)CC(C1)C2.
What is the InChIKey of 7-propan-2-ylidenebicyclo[3.3.1]nonan-3-one?
The InChIKey is AGEADWNQWPQUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-8(2)11-4-9-3-10(5-11)7-12(13)6-9/h9-10H,3-7H2,1-2H3.
What are the key properties of 7-propan-2-ylidenebicyclo[3.3.1]nonan-3-one?
7-propan-2-ylidenebicyclo[3.3.1]nonan-3-one has a molecular weight of 178.28 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-ylidenebicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 130038338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).