(1S,2R,3aR,4S,6aR)-1,2,4-trimethyl-1,2,3,3a,4,6a-hexahydropentalene

C11H18 — CID 162412469

IUPAC(1S,2R,3aR,4S,6aR)-1,2,4-trimethyl-1,2,3,3a,4,6a-hexahydropentalene
SMILESC[C@@H]1[C@H]2C=C[C@H](C)[C@H]2C[C@H]1C
InChIInChI=1S/C11H18/c1-7-4-5-10-9(3)8(2)6-11(7)10/h4-5,7-11H,6H2,1-3H3/t7-,8+,9-,10+,11+/m0/s1
InChIKeyCDMRUKHECHXCMT-OGBGREFGSA-N
MW150.26 g/mol
LogP3.10
Rot. Bonds

About (1S,2R,3aR,4S,6aR)-1,2,4-trimethyl-1,2,3,3a,4,6a-hexahydropentalene

(1S,2R,3aR,4S,6aR)-1,2,4-trimethyl-1,2,3,3a,4,6a-hexahydropentalene (PubChem CID 162412469) has the molecular formula C11H18 and a molecular weight of 150.26 g/mol. Its IUPAC name is (1S,2R,3aR,4S,6aR)-1,2,4-trimethyl-1,2,3,3a,4,6a-hexahydropentalene.

Molecular Properties

Compound Name(1S,2R,3aR,4S,6aR)-1,2,4-trimethyl-1,2,3,3a,4,6a-hexahydropentalene
PubChem CID162412469
Molecular FormulaC11H18
Molecular Weight150.26 g/mol
Exact Mass150.14
IUPAC Name(1S,2R,3aR,4S,6aR)-1,2,4-trimethyl-1,2,3,3a,4,6a-hexahydropentalene
SMILESC[C@@H]1[C@H]2C=C[C@H](C)[C@H]2C[C@H]1C
InChIInChI=1S/C11H18/c1-7-4-5-10-9(3)8(2)6-11(7)10/h4-5,7-11H,6H2,1-3H3/t7-,8+,9-,10+,11+/m0/s1
InChIKeyCDMRUKHECHXCMT-OGBGREFGSA-N
XLogP3.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.26
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,2R,3aR,4S,6aR)-1,2,4-trimethyl-1,2,3,3a,4,6a-hexahydropentalene with MolForge

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Related Compounds

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1,2,3,4,5,6-hexamethylcycloheptane
CID 59131994
(1R)-5-methyltricyclo[5.3.0.02,6]dec-3-ene
CID 163443583
trans-(1S,4S)-1,2,3,4-tetramethylcyclopentane
CID 58443772
2,5-dimethylbicyclo[2.2.0]hexane
CID 91558991
3,4,10-trimethyltricyclo[5.2.1.02,6]decane
CID 20593718
(1R,2S,5R,6R,7S)-5-methyltricyclo[5.2.1.02,6]deca-3,8-diene
CID 124560087
(4aS,8aR)-1,2,3-trimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene
CID 123960499
(3R)-2,3-dimethylbicyclo[3.2.0]heptane
CID 154561320
1,2,3-trimethyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene
CID 59883784
4-(2,5-dimethylcyclohex-3-en-1-yl)-2,5-dimethyl-1,3-dioxane
CID 91129502

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aR,4S,6aR)-1,2,4-trimethyl-1,2,3,3a,4,6a-hexahydropentalene?
The IUPAC name of (1S,2R,3aR,4S,6aR)-1,2,4-trimethyl-1,2,3,3a,4,6a-hexahydropentalene (CID 162412469) is (1S,2R,3aR,4S,6aR)-1,2,4-trimethyl-1,2,3,3a,4,6a-hexahydropentalene.
What is the SMILES notation for (1S,2R,3aR,4S,6aR)-1,2,4-trimethyl-1,2,3,3a,4,6a-hexahydropentalene?
The canonical SMILES for (1S,2R,3aR,4S,6aR)-1,2,4-trimethyl-1,2,3,3a,4,6a-hexahydropentalene is C[C@@H]1[C@H]2C=C[C@H](C)[C@H]2C[C@H]1C.
What is the InChIKey of (1S,2R,3aR,4S,6aR)-1,2,4-trimethyl-1,2,3,3a,4,6a-hexahydropentalene?
The InChIKey is CDMRUKHECHXCMT-OGBGREFGSA-N. The full InChI is InChI=1S/C11H18/c1-7-4-5-10-9(3)8(2)6-11(7)10/h4-5,7-11H,6H2,1-3H3/t7-,8+,9-,10+,11+/m0/s1.
What are the key properties of (1S,2R,3aR,4S,6aR)-1,2,4-trimethyl-1,2,3,3a,4,6a-hexahydropentalene?
(1S,2R,3aR,4S,6aR)-1,2,4-trimethyl-1,2,3,3a,4,6a-hexahydropentalene has a molecular weight of 150.26 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3aR,4S,6aR)-1,2,4-trimethyl-1,2,3,3a,4,6a-hexahydropentalene is sourced from PubChem (CID 162412469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).