1,2,3,3a-tetrahydropentalene;ethane

C12H22 — CID 91210695

IUPAC1,2,3,3a-tetrahydropentalene;ethane
SMILESC1=CC2CCCC2=C1.CC.CC
InChIInChI=1S/C8H10.2C2H6/c1-3-7-5-2-6-8(7)4-1;2*1-2/h1,3-4,7H,2,5-6H2;2*1-2H3
InChIKeyVFLMHYGHUNMWOJ-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.34
Rot. Bonds

About 1,2,3,3a-tetrahydropentalene;ethane

1,2,3,3a-tetrahydropentalene;ethane (PubChem CID 91210695) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 1,2,3,3a-tetrahydropentalene;ethane.

Molecular Properties

Compound Name1,2,3,3a-tetrahydropentalene;ethane
PubChem CID91210695
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name1,2,3,3a-tetrahydropentalene;ethane
SMILESC1=CC2CCCC2=C1.CC.CC
InChIInChI=1S/C8H10.2C2H6/c1-3-7-5-2-6-8(7)4-1;2*1-2/h1,3-4,7H,2,5-6H2;2*1-2H3
InChIKeyVFLMHYGHUNMWOJ-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a-tetrahydropentalene;ethane?
The IUPAC name of 1,2,3,3a-tetrahydropentalene;ethane (CID 91210695) is 1,2,3,3a-tetrahydropentalene;ethane.
What is the SMILES notation for 1,2,3,3a-tetrahydropentalene;ethane?
The canonical SMILES for 1,2,3,3a-tetrahydropentalene;ethane is C1=CC2CCCC2=C1.CC.CC.
What is the InChIKey of 1,2,3,3a-tetrahydropentalene;ethane?
The InChIKey is VFLMHYGHUNMWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.2C2H6/c1-3-7-5-2-6-8(7)4-1;2*1-2/h1,3-4,7H,2,5-6H2;2*1-2H3.
What are the key properties of 1,2,3,3a-tetrahydropentalene;ethane?
1,2,3,3a-tetrahydropentalene;ethane has a molecular weight of 166.31 g/mol, XLogP of 4.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a-tetrahydropentalene;ethane is sourced from PubChem (CID 91210695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).