2a,5,5-trimethyl-3,6,7,8-tetrahydro-1H-indeno[1,7a-b]oxete

C13H20O — CID 102490541

IUPAC2a,5,5-trimethyl-3,6,7,8-tetrahydro-1H-indeno[1,7a-b]oxete
SMILESCC1(C)CCCC23COC2(C)CC=C13
InChIInChI=1S/C13H20O/c1-11(2)6-4-7-13-9-14-12(13,3)8-5-10(11)13/h5H,4,6-9H2,1-3H3
InChIKeyCYEAIJUMBWLLEV-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.30
Rot. Bonds

About 2a,5,5-trimethyl-3,6,7,8-tetrahydro-1H-indeno[1,7a-b]oxete

2a,5,5-trimethyl-3,6,7,8-tetrahydro-1H-indeno[1,7a-b]oxete (PubChem CID 102490541) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 2a,5,5-trimethyl-3,6,7,8-tetrahydro-1H-indeno[1,7a-b]oxete.

Molecular Properties

Compound Name2a,5,5-trimethyl-3,6,7,8-tetrahydro-1H-indeno[1,7a-b]oxete
PubChem CID102490541
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name2a,5,5-trimethyl-3,6,7,8-tetrahydro-1H-indeno[1,7a-b]oxete
SMILESCC1(C)CCCC23COC2(C)CC=C13
InChIInChI=1S/C13H20O/c1-11(2)6-4-7-13-9-14-12(13,3)8-5-10(11)13/h5H,4,6-9H2,1-3H3
InChIKeyCYEAIJUMBWLLEV-UHFFFAOYSA-N
XLogP3.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2a,5,5-trimethyl-3,6,7,8-tetrahydro-1H-indeno[1,7a-b]oxete?
The IUPAC name of 2a,5,5-trimethyl-3,6,7,8-tetrahydro-1H-indeno[1,7a-b]oxete (CID 102490541) is 2a,5,5-trimethyl-3,6,7,8-tetrahydro-1H-indeno[1,7a-b]oxete.
What is the SMILES notation for 2a,5,5-trimethyl-3,6,7,8-tetrahydro-1H-indeno[1,7a-b]oxete?
The canonical SMILES for 2a,5,5-trimethyl-3,6,7,8-tetrahydro-1H-indeno[1,7a-b]oxete is CC1(C)CCCC23COC2(C)CC=C13.
What is the InChIKey of 2a,5,5-trimethyl-3,6,7,8-tetrahydro-1H-indeno[1,7a-b]oxete?
The InChIKey is CYEAIJUMBWLLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-11(2)6-4-7-13-9-14-12(13,3)8-5-10(11)13/h5H,4,6-9H2,1-3H3.
What are the key properties of 2a,5,5-trimethyl-3,6,7,8-tetrahydro-1H-indeno[1,7a-b]oxete?
2a,5,5-trimethyl-3,6,7,8-tetrahydro-1H-indeno[1,7a-b]oxete has a molecular weight of 192.30 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2a,5,5-trimethyl-3,6,7,8-tetrahydro-1H-indeno[1,7a-b]oxete is sourced from PubChem (CID 102490541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).