(1S,4aS,8aR)-7-methyl-1-propan-2-yl-4-(trideuteriomethyl)-1,2,4a,5,6,8a-hexahydronaphthalene

C15H24 — CID 169444458

IUPAC(1S,4aS,8aR)-7-methyl-1-propan-2-yl-4-(trideuteriomethyl)-1,2,4a,5,6,8a-hexahydronaphthalene
SMILES[2H]C([2H])([2H])C1=CC[C@@H](C(C)C)[C@@H]2C=C(C)CC[C@H]12
InChIInChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m0/s1/i4D3
InChIKeyQMAYBMKBYCGXDH-IYRXREIBSA-N
MW207.38 g/mol
LogP4.58
Rot. Bonds2

About (1S,4aS,8aR)-7-methyl-1-propan-2-yl-4-(trideuteriomethyl)-1,2,4a,5,6,8a-hexahydronaphthalene

(1S,4aS,8aR)-7-methyl-1-propan-2-yl-4-(trideuteriomethyl)-1,2,4a,5,6,8a-hexahydronaphthalene (PubChem CID 169444458) has the molecular formula C15H24 and a molecular weight of 207.38 g/mol. Its IUPAC name is (1S,4aS,8aR)-7-methyl-1-propan-2-yl-4-(trideuteriomethyl)-1,2,4a,5,6,8a-hexahydronaphthalene.

Molecular Properties

Compound Name(1S,4aS,8aR)-7-methyl-1-propan-2-yl-4-(trideuteriomethyl)-1,2,4a,5,6,8a-hexahydronaphthalene
PubChem CID169444458
Molecular FormulaC15H24
Molecular Weight207.38 g/mol
Exact Mass207.21
IUPAC Name(1S,4aS,8aR)-7-methyl-1-propan-2-yl-4-(trideuteriomethyl)-1,2,4a,5,6,8a-hexahydronaphthalene
SMILES[2H]C([2H])([2H])C1=CC[C@@H](C(C)C)[C@@H]2C=C(C)CC[C@H]12
InChIInChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m0/s1/i4D3
InChIKeyQMAYBMKBYCGXDH-IYRXREIBSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.38
LogP ≤ 54.58
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 (1S,4aS,8aR)-7-methyl-1-propan-2-yl-4-(trideuteriomethyl)-1,2,4a,5,6,8a-hexahydronaphthalene?
The IUPAC name of (1S,4aS,8aR)-7-methyl-1-propan-2-yl-4-(trideuteriomethyl)-1,2,4a,5,6,8a-hexahydronaphthalene (CID 169444458) is (1S,4aS,8aR)-7-methyl-1-propan-2-yl-4-(trideuteriomethyl)-1,2,4a,5,6,8a-hexahydronaphthalene.
What is the SMILES notation for (1S,4aS,8aR)-7-methyl-1-propan-2-yl-4-(trideuteriomethyl)-1,2,4a,5,6,8a-hexahydronaphthalene?
The canonical SMILES for (1S,4aS,8aR)-7-methyl-1-propan-2-yl-4-(trideuteriomethyl)-1,2,4a,5,6,8a-hexahydronaphthalene is [2H]C([2H])([2H])C1=CC[C@@H](C(C)C)[C@@H]2C=C(C)CC[C@H]12.
What is the InChIKey of (1S,4aS,8aR)-7-methyl-1-propan-2-yl-4-(trideuteriomethyl)-1,2,4a,5,6,8a-hexahydronaphthalene?
The InChIKey is QMAYBMKBYCGXDH-IYRXREIBSA-N. The full InChI is InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m0/s1/i4D3.
What are the key properties of (1S,4aS,8aR)-7-methyl-1-propan-2-yl-4-(trideuteriomethyl)-1,2,4a,5,6,8a-hexahydronaphthalene?
(1S,4aS,8aR)-7-methyl-1-propan-2-yl-4-(trideuteriomethyl)-1,2,4a,5,6,8a-hexahydronaphthalene has a molecular weight of 207.38 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,8aR)-7-methyl-1-propan-2-yl-4-(trideuteriomethyl)-1,2,4a,5,6,8a-hexahydronaphthalene is sourced from PubChem (CID 169444458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).