ethane;4-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene

C12H22 — CID 145030082

IUPACethane;4-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene
SMILESCC.CC1CC=CC2CCCC12
InChIInChI=1S/C10H16.C2H6/c1-8-4-2-5-9-6-3-7-10(8)9;1-2/h2,5,8-10H,3-4,6-7H2,1H3;1-2H3
InChIKeyHYTCOSHJUWQIMY-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.02
Rot. Bonds

About ethane;4-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene

ethane;4-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene (PubChem CID 145030082) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is ethane;4-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene.

Molecular Properties

Compound Nameethane;4-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene
PubChem CID145030082
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Nameethane;4-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene
SMILESCC.CC1CC=CC2CCCC12
InChIInChI=1S/C10H16.C2H6/c1-8-4-2-5-9-6-3-7-10(8)9;1-2/h2,5,8-10H,3-4,6-7H2,1H3;1-2H3
InChIKeyHYTCOSHJUWQIMY-UHFFFAOYSA-N
XLogP4.02
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 ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 ethane;4-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene?
The IUPAC name of ethane;4-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene (CID 145030082) is ethane;4-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene.
What is the SMILES notation for ethane;4-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene?
The canonical SMILES for ethane;4-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene is CC.CC1CC=CC2CCCC12.
What is the InChIKey of ethane;4-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene?
The InChIKey is HYTCOSHJUWQIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16.C2H6/c1-8-4-2-5-9-6-3-7-10(8)9;1-2/h2,5,8-10H,3-4,6-7H2,1H3;1-2H3.
What are the key properties of ethane;4-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene?
ethane;4-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene has a molecular weight of 166.31 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene is sourced from PubChem (CID 145030082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).