2-ethyl-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydropentalene

C16H22O — CID 166981321

IUPAC2-ethyl-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCC1CC2CC(Oc3ccccc3)CC2C1
InChIInChI=1S/C16H22O/c1-2-12-8-13-10-16(11-14(13)9-12)17-15-6-4-3-5-7-15/h3-7,12-14,16H,2,8-11H2,1H3
InChIKeyFSPYVSKIMCRARB-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.28
Rot. Bonds3

About 2-ethyl-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydropentalene

2-ethyl-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 166981321) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is 2-ethyl-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name2-ethyl-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID166981321
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name2-ethyl-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCC1CC2CC(Oc3ccccc3)CC2C1
InChIInChI=1S/C16H22O/c1-2-12-8-13-10-16(11-14(13)9-12)17-15-6-4-3-5-7-15/h3-7,12-14,16H,2,8-11H2,1H3
InChIKeyFSPYVSKIMCRARB-UHFFFAOYSA-N
XLogP4.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of 2-ethyl-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 166981321) is 2-ethyl-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for 2-ethyl-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for 2-ethyl-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydropentalene is CCC1CC2CC(Oc3ccccc3)CC2C1.
What is the InChIKey of 2-ethyl-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is FSPYVSKIMCRARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O/c1-2-12-8-13-10-16(11-14(13)9-12)17-15-6-4-3-5-7-15/h3-7,12-14,16H,2,8-11H2,1H3.
What are the key properties of 2-ethyl-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydropentalene?
2-ethyl-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 230.35 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 166981321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).