5-ethoxy-4,4,6,6-tetramethyl-1,2,3,3a,5,6a-hexahydropentalene

C14H26O — CID 70370703

IUPAC5-ethoxy-4,4,6,6-tetramethyl-1,2,3,3a,5,6a-hexahydropentalene
SMILESCCOC1C(C)(C)C2CCCC2C1(C)C
InChIInChI=1S/C14H26O/c1-6-15-12-13(2,3)10-8-7-9-11(10)14(12,4)5/h10-12H,6-9H2,1-5H3
InChIKeyOKZLKRCHIKIPJJ-UHFFFAOYSA-N
MW210.36 g/mol
LogP3.87
Rot. Bonds2

About 5-ethoxy-4,4,6,6-tetramethyl-1,2,3,3a,5,6a-hexahydropentalene

5-ethoxy-4,4,6,6-tetramethyl-1,2,3,3a,5,6a-hexahydropentalene (PubChem CID 70370703) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is 5-ethoxy-4,4,6,6-tetramethyl-1,2,3,3a,5,6a-hexahydropentalene.

Molecular Properties

Compound Name5-ethoxy-4,4,6,6-tetramethyl-1,2,3,3a,5,6a-hexahydropentalene
PubChem CID70370703
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name5-ethoxy-4,4,6,6-tetramethyl-1,2,3,3a,5,6a-hexahydropentalene
SMILESCCOC1C(C)(C)C2CCCC2C1(C)C
InChIInChI=1S/C14H26O/c1-6-15-12-13(2,3)10-8-7-9-11(10)14(12,4)5/h10-12H,6-9H2,1-5H3
InChIKeyOKZLKRCHIKIPJJ-UHFFFAOYSA-N
XLogP3.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4,4,6,6-tetramethyl-1,2,3,3a,5,6a-hexahydropentalene?
The IUPAC name of 5-ethoxy-4,4,6,6-tetramethyl-1,2,3,3a,5,6a-hexahydropentalene (CID 70370703) is 5-ethoxy-4,4,6,6-tetramethyl-1,2,3,3a,5,6a-hexahydropentalene.
What is the SMILES notation for 5-ethoxy-4,4,6,6-tetramethyl-1,2,3,3a,5,6a-hexahydropentalene?
The canonical SMILES for 5-ethoxy-4,4,6,6-tetramethyl-1,2,3,3a,5,6a-hexahydropentalene is CCOC1C(C)(C)C2CCCC2C1(C)C.
What is the InChIKey of 5-ethoxy-4,4,6,6-tetramethyl-1,2,3,3a,5,6a-hexahydropentalene?
The InChIKey is OKZLKRCHIKIPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O/c1-6-15-12-13(2,3)10-8-7-9-11(10)14(12,4)5/h10-12H,6-9H2,1-5H3.
What are the key properties of 5-ethoxy-4,4,6,6-tetramethyl-1,2,3,3a,5,6a-hexahydropentalene?
5-ethoxy-4,4,6,6-tetramethyl-1,2,3,3a,5,6a-hexahydropentalene has a molecular weight of 210.36 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4,4,6,6-tetramethyl-1,2,3,3a,5,6a-hexahydropentalene is sourced from PubChem (CID 70370703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).