(2S,4aR)-2-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene

C11H18 — CID 141401221

IUPAC(2S,4aR)-2-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
SMILESC[C@H]1CC[C@H]2CCCC=C2C1
InChIInChI=1S/C11H18/c1-9-6-7-10-4-2-3-5-11(10)8-9/h5,9-10H,2-4,6-8H2,1H3/t9-,10+/m0/s1
InChIKeyFTHQVRZLMKGORD-VHSXEESVSA-N
MW150.26 g/mol
LogP3.53
Rot. Bonds

About (2S,4aR)-2-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene

(2S,4aR)-2-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene (PubChem CID 141401221) has the molecular formula C11H18 and a molecular weight of 150.26 g/mol. Its IUPAC name is (2S,4aR)-2-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene.

Molecular Properties

Compound Name(2S,4aR)-2-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
PubChem CID141401221
Molecular FormulaC11H18
Molecular Weight150.26 g/mol
Exact Mass150.14
IUPAC Name(2S,4aR)-2-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
SMILESC[C@H]1CC[C@H]2CCCC=C2C1
InChIInChI=1S/C11H18/c1-9-6-7-10-4-2-3-5-11(10)8-9/h5,9-10H,2-4,6-8H2,1H3/t9-,10+/m0/s1
InChIKeyFTHQVRZLMKGORD-VHSXEESVSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR)-2-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene?
The IUPAC name of (2S,4aR)-2-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene (CID 141401221) is (2S,4aR)-2-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene.
What is the SMILES notation for (2S,4aR)-2-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene?
The canonical SMILES for (2S,4aR)-2-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene is C[C@H]1CC[C@H]2CCCC=C2C1.
What is the InChIKey of (2S,4aR)-2-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene?
The InChIKey is FTHQVRZLMKGORD-VHSXEESVSA-N. The full InChI is InChI=1S/C11H18/c1-9-6-7-10-4-2-3-5-11(10)8-9/h5,9-10H,2-4,6-8H2,1H3/t9-,10+/m0/s1.
What are the key properties of (2S,4aR)-2-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene?
(2S,4aR)-2-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene has a molecular weight of 150.26 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR)-2-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene is sourced from PubChem (CID 141401221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).