(3aS,6aS)-6,6a-dimethyl-2,3,3a,4-tetrahydro-1H-pentalene

C10H16 — CID 101365491

IUPAC(3aS,6aS)-6,6a-dimethyl-2,3,3a,4-tetrahydro-1H-pentalene
SMILESCC1=CC[C@@H]2CCC[C@]12C
InChIInChI=1S/C10H16/c1-8-5-6-9-4-3-7-10(8,9)2/h5,9H,3-4,6-7H2,1-2H3/t9-,10+/m0/s1
InChIKeyABEFQLGGJABGCM-VHSXEESVSA-N
MW136.24 g/mol
LogP3.14
Rot. Bonds

About (3aS,6aS)-6,6a-dimethyl-2,3,3a,4-tetrahydro-1H-pentalene

(3aS,6aS)-6,6a-dimethyl-2,3,3a,4-tetrahydro-1H-pentalene (PubChem CID 101365491) has the molecular formula C10H16 and a molecular weight of 136.24 g/mol. Its IUPAC name is (3aS,6aS)-6,6a-dimethyl-2,3,3a,4-tetrahydro-1H-pentalene.

Molecular Properties

Compound Name(3aS,6aS)-6,6a-dimethyl-2,3,3a,4-tetrahydro-1H-pentalene
PubChem CID101365491
Molecular FormulaC10H16
Molecular Weight136.24 g/mol
Exact Mass136.13
IUPAC Name(3aS,6aS)-6,6a-dimethyl-2,3,3a,4-tetrahydro-1H-pentalene
SMILESCC1=CC[C@@H]2CCC[C@]12C
InChIInChI=1S/C10H16/c1-8-5-6-9-4-3-7-10(8,9)2/h5,9H,3-4,6-7H2,1-2H3/t9-,10+/m0/s1
InChIKeyABEFQLGGJABGCM-VHSXEESVSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3aS,6aS)-6,6a-dimethyl-2,3,3a,4-tetrahydro-1H-pentalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,7a-dimethyl-3,3a,4,5,6,7-hexahydroindene-5-carbaldehyde
CID 130035554
3a-methyl-3-methylsulfanyl-1,4,5,6,7,7a-hexahydroindene
CID 144643263
3-(7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl)butanal
CID 90945429
(4aR,8aS)-7,8a-dimethyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one
CID 130978861
(7E)-7-(bromomethylidene)-3,3a-dimethyl-4,5,6,7a-tetrahydro-1H-indene
CID 143477699
(1S,3S,8Z,11S)-1,8-dimethyl-4-propan-2-ylidenetricyclo[9.3.0.03,7]tetradeca-5,8-dien-2-one
CID 134932027
4-(1,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;methanamine
CID 144706233
fluoro (3R)-3-(7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl)butanoate
CID 144643280
6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one
CID 13215924
5,5,7,9b-tetramethyl-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene
CID 139746549
(1S,4R,5R,7S)-4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-9-ene
CID 22211718
3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 557031

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-6,6a-dimethyl-2,3,3a,4-tetrahydro-1H-pentalene?
The IUPAC name of (3aS,6aS)-6,6a-dimethyl-2,3,3a,4-tetrahydro-1H-pentalene (CID 101365491) is (3aS,6aS)-6,6a-dimethyl-2,3,3a,4-tetrahydro-1H-pentalene.
What is the SMILES notation for (3aS,6aS)-6,6a-dimethyl-2,3,3a,4-tetrahydro-1H-pentalene?
The canonical SMILES for (3aS,6aS)-6,6a-dimethyl-2,3,3a,4-tetrahydro-1H-pentalene is CC1=CC[C@@H]2CCC[C@]12C.
What is the InChIKey of (3aS,6aS)-6,6a-dimethyl-2,3,3a,4-tetrahydro-1H-pentalene?
The InChIKey is ABEFQLGGJABGCM-VHSXEESVSA-N. The full InChI is InChI=1S/C10H16/c1-8-5-6-9-4-3-7-10(8,9)2/h5,9H,3-4,6-7H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of (3aS,6aS)-6,6a-dimethyl-2,3,3a,4-tetrahydro-1H-pentalene?
(3aS,6aS)-6,6a-dimethyl-2,3,3a,4-tetrahydro-1H-pentalene has a molecular weight of 136.24 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-6,6a-dimethyl-2,3,3a,4-tetrahydro-1H-pentalene is sourced from PubChem (CID 101365491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).