(3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene

C15H26 — CID 163050319

IUPAC(3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene
SMILESCC1=C2CC[C@H](C)C[C@@H]2[C@@H](C(C)C)CC1
InChIInChI=1S/C15H26/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10-11,13,15H,5-9H2,1-4H3/t11-,13+,15+/m0/s1
InChIKeyAGYZDIXPIMYUJW-NJZAAPMLSA-N
MW206.37 g/mol
LogP4.81
Rot. Bonds1

About (3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene

(3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene (PubChem CID 163050319) has the molecular formula C15H26 and a molecular weight of 206.37 g/mol. Its IUPAC name is (3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene.

Molecular Properties

Compound Name(3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene
PubChem CID163050319
Molecular FormulaC15H26
Molecular Weight206.37 g/mol
Exact Mass206.20
IUPAC Name(3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene
SMILESCC1=C2CC[C@H](C)C[C@@H]2[C@@H](C(C)C)CC1
InChIInChI=1S/C15H26/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10-11,13,15H,5-9H2,1-4H3/t11-,13+,15+/m0/s1
InChIKeyAGYZDIXPIMYUJW-NJZAAPMLSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.37
LogP ≤ 54.81
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 (3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene?
The IUPAC name of (3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene (CID 163050319) is (3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene.
What is the SMILES notation for (3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene?
The canonical SMILES for (3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene is CC1=C2CC[C@H](C)C[C@@H]2[C@@H](C(C)C)CC1.
What is the InChIKey of (3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene?
The InChIKey is AGYZDIXPIMYUJW-NJZAAPMLSA-N. The full InChI is InChI=1S/C15H26/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10-11,13,15H,5-9H2,1-4H3/t11-,13+,15+/m0/s1.
What are the key properties of (3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene?
(3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene has a molecular weight of 206.37 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene is sourced from PubChem (CID 163050319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).