(1S,4R,4aS)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene

C15H24 — CID 50986185

IUPAC(1S,4R,4aS)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene
SMILESCC1=C[C@H]2C(=CC1)[C@@H](C)CC[C@@H]2C(C)C
InChIInChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13+,15+/m0/s1
InChIKeyJUQGWBAOQUBVFP-GZBFAFLISA-N
MW204.36 g/mol
LogP4.58
Rot. Bonds1

About (1S,4R,4aS)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene

(1S,4R,4aS)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene (PubChem CID 50986185) has the molecular formula C15H24 and a molecular weight of 204.36 g/mol. Its IUPAC name is (1S,4R,4aS)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene.

Molecular Properties

Compound Name(1S,4R,4aS)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene
PubChem CID50986185
Molecular FormulaC15H24
Molecular Weight204.36 g/mol
Exact Mass204.19
IUPAC Name(1S,4R,4aS)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene
SMILESCC1=C[C@H]2C(=CC1)[C@@H](C)CC[C@@H]2C(C)C
InChIInChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13+,15+/m0/s1
InChIKeyJUQGWBAOQUBVFP-GZBFAFLISA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
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,4R,4aS)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene?
The IUPAC name of (1S,4R,4aS)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene (CID 50986185) is (1S,4R,4aS)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene.
What is the SMILES notation for (1S,4R,4aS)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene?
The canonical SMILES for (1S,4R,4aS)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene is CC1=C[C@H]2C(=CC1)[C@@H](C)CC[C@@H]2C(C)C.
What is the InChIKey of (1S,4R,4aS)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene?
The InChIKey is JUQGWBAOQUBVFP-GZBFAFLISA-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/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13+,15+/m0/s1.
What are the key properties of (1S,4R,4aS)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene?
(1S,4R,4aS)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene has a molecular weight of 204.36 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,4aS)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene is sourced from PubChem (CID 50986185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).