(3aR,6aS)-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene

C9H14 — CID 13462494

IUPAC(3aR,6aS)-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene
SMILESC=C1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C9H14/c1-7-5-8-3-2-4-9(8)6-7/h8-9H,1-6H2/t8-,9+
InChIKeyWFYDTEDUNIVDKQ-DTORHVGOSA-N
MW122.21 g/mol
LogP2.75
Rot. Bonds

About (3aR,6aS)-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene

(3aR,6aS)-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene (PubChem CID 13462494) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is (3aR,6aS)-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene.

Molecular Properties

Compound Name(3aR,6aS)-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene
PubChem CID13462494
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name(3aR,6aS)-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene
SMILESC=C1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C9H14/c1-7-5-8-3-2-4-9(8)6-7/h8-9H,1-6H2/t8-,9+
InChIKeyWFYDTEDUNIVDKQ-DTORHVGOSA-N
XLogP2.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4S,7aR)-2-methylidene-1,3,3a,4,5,6,7,7a-octahydroinden-4-ol
CID 130977949
3-methylidene-9-azabicyclo[3.3.1]nonane
CID 139026286
5-ethenylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene
CID 148721233
8-fluoro-6-methylidene-2,3,4,4a,5,7,8,8a-octahydrochromene
CID 123177508
(3aS,6aR)-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan
CID 139878669
tricyclo[11.3.0.05,9]hexadecane
CID 154595560
(3aR,6aS)-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ide;bis(yttrium)
CID 162412287
(3aS,6aR)-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[b]pyrrole
CID 141370251
(1R,5R)-bicyclo[3.2.0]heptane
CID 123536914
1,2,3,3a,4,5,6,6a-octahydropentalene;phosphane
CID 174450452
(3aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
CID 139265840
3-methylidene-8-azabicyclo[3.2.1]octane
CID 58902776

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The IUPAC name of (3aR,6aS)-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene (CID 13462494) is (3aR,6aS)-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene.
What is the SMILES notation for (3aR,6aS)-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The canonical SMILES for (3aR,6aS)-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene is C=C1C[C@H]2CCC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The InChIKey is WFYDTEDUNIVDKQ-DTORHVGOSA-N. The full InChI is InChI=1S/C9H14/c1-7-5-8-3-2-4-9(8)6-7/h8-9H,1-6H2/t8-,9+.
What are the key properties of (3aR,6aS)-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
(3aR,6aS)-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene has a molecular weight of 122.21 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene is sourced from PubChem (CID 13462494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).