5-(ethoxymethyl)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalene

C12H22O — CID 70370662

IUPAC5-(ethoxymethyl)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalene
SMILESCCOCC1(C)CC2CCCC2C1
InChIInChI=1S/C12H22O/c1-3-13-9-12(2)7-10-5-4-6-11(10)8-12/h10-11H,3-9H2,1-2H3
InChIKeyRJEWCEPOARLNNQ-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.24
Rot. Bonds3

About 5-(ethoxymethyl)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalene

5-(ethoxymethyl)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalene (PubChem CID 70370662) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 5-(ethoxymethyl)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalene.

Molecular Properties

Compound Name5-(ethoxymethyl)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalene
PubChem CID70370662
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name5-(ethoxymethyl)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalene
SMILESCCOCC1(C)CC2CCCC2C1
InChIInChI=1S/C12H22O/c1-3-13-9-12(2)7-10-5-4-6-11(10)8-12/h10-11H,3-9H2,1-2H3
InChIKeyRJEWCEPOARLNNQ-UHFFFAOYSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(ethoxymethyl)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The IUPAC name of 5-(ethoxymethyl)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalene (CID 70370662) is 5-(ethoxymethyl)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalene.
What is the SMILES notation for 5-(ethoxymethyl)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The canonical SMILES for 5-(ethoxymethyl)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalene is CCOCC1(C)CC2CCCC2C1.
What is the InChIKey of 5-(ethoxymethyl)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The InChIKey is RJEWCEPOARLNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-3-13-9-12(2)7-10-5-4-6-11(10)8-12/h10-11H,3-9H2,1-2H3.
What are the key properties of 5-(ethoxymethyl)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
5-(ethoxymethyl)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalene has a molecular weight of 182.31 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxymethyl)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalene is sourced from PubChem (CID 70370662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).