(1S,7E,8aR)-7-(1-methoxypropan-2-ylidene)-1,8a-dimethyl-1,2,3,5,6,8-hexahydronaphthalene

C16H26O — CID 91747510

IUPAC(1S,7E,8aR)-7-(1-methoxypropan-2-ylidene)-1,8a-dimethyl-1,2,3,5,6,8-hexahydronaphthalene
SMILESCOC/C(C)=C1\CCC2=CCC[C@H](C)[C@@]2(C)C1
InChIInChI=1S/C16H26O/c1-12(11-17-4)14-8-9-15-7-5-6-13(2)16(15,3)10-14/h7,13H,5-6,8-11H2,1-4H3/b14-12+/t13-,16+/m0/s1
InChIKeyQXOBNGNKLWIWPZ-RJSCWCNHSA-N
MW234.38 g/mol
LogP4.50
Rot. Bonds2

About (1S,7E,8aR)-7-(1-methoxypropan-2-ylidene)-1,8a-dimethyl-1,2,3,5,6,8-hexahydronaphthalene

(1S,7E,8aR)-7-(1-methoxypropan-2-ylidene)-1,8a-dimethyl-1,2,3,5,6,8-hexahydronaphthalene (PubChem CID 91747510) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (1S,7E,8aR)-7-(1-methoxypropan-2-ylidene)-1,8a-dimethyl-1,2,3,5,6,8-hexahydronaphthalene.

Molecular Properties

Compound Name(1S,7E,8aR)-7-(1-methoxypropan-2-ylidene)-1,8a-dimethyl-1,2,3,5,6,8-hexahydronaphthalene
PubChem CID91747510
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(1S,7E,8aR)-7-(1-methoxypropan-2-ylidene)-1,8a-dimethyl-1,2,3,5,6,8-hexahydronaphthalene
SMILESCOC/C(C)=C1\CCC2=CCC[C@H](C)[C@@]2(C)C1
InChIInChI=1S/C16H26O/c1-12(11-17-4)14-8-9-15-7-5-6-13(2)16(15,3)10-14/h7,13H,5-6,8-11H2,1-4H3/b14-12+/t13-,16+/m0/s1
InChIKeyQXOBNGNKLWIWPZ-RJSCWCNHSA-N
XLogP4.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,7E,8aR)-7-(1-methoxypropan-2-ylidene)-1,8a-dimethyl-1,2,3,5,6,8-hexahydronaphthalene?
The IUPAC name of (1S,7E,8aR)-7-(1-methoxypropan-2-ylidene)-1,8a-dimethyl-1,2,3,5,6,8-hexahydronaphthalene (CID 91747510) is (1S,7E,8aR)-7-(1-methoxypropan-2-ylidene)-1,8a-dimethyl-1,2,3,5,6,8-hexahydronaphthalene.
What is the SMILES notation for (1S,7E,8aR)-7-(1-methoxypropan-2-ylidene)-1,8a-dimethyl-1,2,3,5,6,8-hexahydronaphthalene?
The canonical SMILES for (1S,7E,8aR)-7-(1-methoxypropan-2-ylidene)-1,8a-dimethyl-1,2,3,5,6,8-hexahydronaphthalene is COC/C(C)=C1\CCC2=CCC[C@H](C)[C@@]2(C)C1.
What is the InChIKey of (1S,7E,8aR)-7-(1-methoxypropan-2-ylidene)-1,8a-dimethyl-1,2,3,5,6,8-hexahydronaphthalene?
The InChIKey is QXOBNGNKLWIWPZ-RJSCWCNHSA-N. The full InChI is InChI=1S/C16H26O/c1-12(11-17-4)14-8-9-15-7-5-6-13(2)16(15,3)10-14/h7,13H,5-6,8-11H2,1-4H3/b14-12+/t13-,16+/m0/s1.
What are the key properties of (1S,7E,8aR)-7-(1-methoxypropan-2-ylidene)-1,8a-dimethyl-1,2,3,5,6,8-hexahydronaphthalene?
(1S,7E,8aR)-7-(1-methoxypropan-2-ylidene)-1,8a-dimethyl-1,2,3,5,6,8-hexahydronaphthalene has a molecular weight of 234.38 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7E,8aR)-7-(1-methoxypropan-2-ylidene)-1,8a-dimethyl-1,2,3,5,6,8-hexahydronaphthalene is sourced from PubChem (CID 91747510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).