1,2,3-trimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene

C9H12O — CID 59083059

IUPAC1,2,3-trimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene
SMILESCC1=C(C)C2(C)C=CC1O2
InChIInChI=1S/C9H12O/c1-6-7(2)9(3)5-4-8(6)10-9/h4-5,8H,1-3H3
InChIKeyWFWOYRJHINCUSU-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.05
Rot. Bonds

About 1,2,3-trimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene

1,2,3-trimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene (PubChem CID 59083059) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 1,2,3-trimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name1,2,3-trimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene
PubChem CID59083059
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name1,2,3-trimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene
SMILESCC1=C(C)C2(C)C=CC1O2
InChIInChI=1S/C9H12O/c1-6-7(2)9(3)5-4-8(6)10-9/h4-5,8H,1-3H3
InChIKeyWFWOYRJHINCUSU-UHFFFAOYSA-N
XLogP2.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Propan-2-yl-2,5-dihydrofuran
CID 12507024
1-Methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 13294464
5,5-dimethyl-2-propan-2-yl-2H-furan
CID 12507023
6-Ethyl-2,6-dimethyl-2,3-dihydropyran
CID 12507029
2,2,5-Trimethyl-3,6-dihydropyran
CID 129792030
(2R)-2-[(E)-but-2-en-2-yl]-3-methyl-2,5-dihydrofuran
CID 10219468
(2S)-2-[(E)-but-2-en-2-yl]-3-methyl-2,5-dihydrofuran
CID 11309546
2-(But-2-en-2-yl)-3-methyl-2,5-dihydrofuran
CID 11446369
2,2-dimethyl-3,6-dihydro-2H-pyran
CID 12536733
(2R)-3-methyl-2-prop-1-en-2-yl-2,5-dihydrofuran
CID 15361420
3-Methyl-2-prop-1-en-2-yl-2,5-dihydrofuran
CID 22948196
Isopropyl-5,6-dihydro-2h-pyran
CID 23384838

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 1,2,3-trimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene (CID 59083059) is 1,2,3-trimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 1,2,3-trimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 1,2,3-trimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene is CC1=C(C)C2(C)C=CC1O2.
What is the InChIKey of 1,2,3-trimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is WFWOYRJHINCUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-6-7(2)9(3)5-4-8(6)10-9/h4-5,8H,1-3H3.
What are the key properties of 1,2,3-trimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene?
1,2,3-trimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 136.19 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 59083059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).