4,6a-dimethyl-5-methylidene-3,3a,4,6-tetrahydro-1H-pentalen-2-one

C11H16O — CID 20645018

IUPAC4,6a-dimethyl-5-methylidene-3,3a,4,6-tetrahydro-1H-pentalen-2-one
SMILESC=C1CC2(C)CC(=O)CC2C1C
InChIInChI=1S/C11H16O/c1-7-5-11(3)6-9(12)4-10(11)8(7)2/h8,10H,1,4-6H2,2-3H3
InChIKeyDFEJTHLPCYZKBV-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.57
Rot. Bonds

About 4,6a-dimethyl-5-methylidene-3,3a,4,6-tetrahydro-1H-pentalen-2-one

4,6a-dimethyl-5-methylidene-3,3a,4,6-tetrahydro-1H-pentalen-2-one (PubChem CID 20645018) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 4,6a-dimethyl-5-methylidene-3,3a,4,6-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name4,6a-dimethyl-5-methylidene-3,3a,4,6-tetrahydro-1H-pentalen-2-one
PubChem CID20645018
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name4,6a-dimethyl-5-methylidene-3,3a,4,6-tetrahydro-1H-pentalen-2-one
SMILESC=C1CC2(C)CC(=O)CC2C1C
InChIInChI=1S/C11H16O/c1-7-5-11(3)6-9(12)4-10(11)8(7)2/h8,10H,1,4-6H2,2-3H3
InChIKeyDFEJTHLPCYZKBV-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.57
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

(6R)-2,2,6-trimethylcyclohexane-1,4-dione
CID 10176229
2,2,6-trimethylcyclohexane-1,4-dione
CID 30181
methane;1-methylbicyclo[3.1.0]hexan-3-one
CID 161056002
(3aR,6aS)-3-tert-butyl-6a-methyl-1,2,3,3a,4,6-hexahydrocyclopenta[c]pyrrol-5-one
CID 172800035
(4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one
CID 101136123
3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one
CID 162948347
(3S,4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one
CID 162948351
3,8a-dimethyl-5-methylidene-4a,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-8-one
CID 131751397
2-methyl-2-(1,2,3-trimethyl-4-methylidenecyclopentyl)oxirane
CID 20644999
(1R)-1,2,3-trimethyl-4-methylidenecyclopentane-1-carboxylic acid
CID 54380301
trans-(1R,2S)-1,2,3-trimethyl-4-methylidenecyclopentane-1-carboxylic acid
CID 59110765
(3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 102217240

Frequently Asked Questions

What is the IUPAC name of 4,6a-dimethyl-5-methylidene-3,3a,4,6-tetrahydro-1H-pentalen-2-one?
The IUPAC name of 4,6a-dimethyl-5-methylidene-3,3a,4,6-tetrahydro-1H-pentalen-2-one (CID 20645018) is 4,6a-dimethyl-5-methylidene-3,3a,4,6-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for 4,6a-dimethyl-5-methylidene-3,3a,4,6-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for 4,6a-dimethyl-5-methylidene-3,3a,4,6-tetrahydro-1H-pentalen-2-one is C=C1CC2(C)CC(=O)CC2C1C.
What is the InChIKey of 4,6a-dimethyl-5-methylidene-3,3a,4,6-tetrahydro-1H-pentalen-2-one?
The InChIKey is DFEJTHLPCYZKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-7-5-11(3)6-9(12)4-10(11)8(7)2/h8,10H,1,4-6H2,2-3H3.
What are the key properties of 4,6a-dimethyl-5-methylidene-3,3a,4,6-tetrahydro-1H-pentalen-2-one?
4,6a-dimethyl-5-methylidene-3,3a,4,6-tetrahydro-1H-pentalen-2-one has a molecular weight of 164.25 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6a-dimethyl-5-methylidene-3,3a,4,6-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 20645018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).