5-methylidene-3a,4,6,6a-tetrahydropentalen-1-one

C9H10O — CID 584149

IUPAC5-methylidene-3a,4,6,6a-tetrahydropentalen-1-one
SMILESC=C1CC2C=CC(=O)C2C1
InChIInChI=1S/C9H10O/c1-6-4-7-2-3-9(10)8(7)5-6/h2-3,7-8H,1,4-5H2
InChIKeyDNJKRDCEIXKZQT-UHFFFAOYSA-N
MW134.18 g/mol
LogP1.71
Rot. Bonds

About 5-methylidene-3a,4,6,6a-tetrahydropentalen-1-one

5-methylidene-3a,4,6,6a-tetrahydropentalen-1-one (PubChem CID 584149) has the molecular formula C9H10O and a molecular weight of 134.18 g/mol. Its IUPAC name is 5-methylidene-3a,4,6,6a-tetrahydropentalen-1-one.

Molecular Properties

Compound Name5-methylidene-3a,4,6,6a-tetrahydropentalen-1-one
PubChem CID584149
Molecular FormulaC9H10O
Molecular Weight134.18 g/mol
Exact Mass134.07
IUPAC Name5-methylidene-3a,4,6,6a-tetrahydropentalen-1-one
SMILESC=C1CC2C=CC(=O)C2C1
InChIInChI=1S/C9H10O/c1-6-4-7-2-3-9(10)8(7)5-6/h2-3,7-8H,1,4-5H2
InChIKeyDNJKRDCEIXKZQT-UHFFFAOYSA-N
XLogP1.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.71
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

6-methylidene-2,4a,5,7,8,8a-hexahydronaphthalen-1-one
CID 123297346
(3aR,3bS,6aR,7aS)-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
CID 11480744
(1R,2S,5R,7S)-tricyclo[5.3.0.02,5]dec-8-ene-3,10-dione
CID 130863271
(1S,2S,6R,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-one
CID 11229323
(1S,2S,6R,7R)-4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-one
CID 101083477
7-hydroxy-3,3a,7,7a-tetrahydro-1-benzofuran-2,6-dione
CID 143612632
(4aR,8aS,12aS,16aS)-4a,5,6,7,8,8a,12a,13,14,15,16,16a-dodecahydrohexacene-1,4,9,12-tetrone
CID 125035166
(1R,5S)-3-methylidene-6,8-diazabicyclo[3.2.2]nonane-7,9-dione
CID 131027019
tricyclo[5.2.1.02,6]dec-4-ene-3,9-dione
CID 85263674
(1R,4R,9S,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),6-diene-5,8-dione
CID 13484355
5-methyl-1,3,3a,7a-tetrahydroinden-2-one
CID 58169662
5-bromo-1,3,3a,7a-tetrahydroinden-2-one
CID 58169778

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-3a,4,6,6a-tetrahydropentalen-1-one?
The IUPAC name of 5-methylidene-3a,4,6,6a-tetrahydropentalen-1-one (CID 584149) is 5-methylidene-3a,4,6,6a-tetrahydropentalen-1-one.
What is the SMILES notation for 5-methylidene-3a,4,6,6a-tetrahydropentalen-1-one?
The canonical SMILES for 5-methylidene-3a,4,6,6a-tetrahydropentalen-1-one is C=C1CC2C=CC(=O)C2C1.
What is the InChIKey of 5-methylidene-3a,4,6,6a-tetrahydropentalen-1-one?
The InChIKey is DNJKRDCEIXKZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O/c1-6-4-7-2-3-9(10)8(7)5-6/h2-3,7-8H,1,4-5H2.
What are the key properties of 5-methylidene-3a,4,6,6a-tetrahydropentalen-1-one?
5-methylidene-3a,4,6,6a-tetrahydropentalen-1-one has a molecular weight of 134.18 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-3a,4,6,6a-tetrahydropentalen-1-one is sourced from PubChem (CID 584149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).