4,5-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene

C9H12O3 — CID 156700477

IUPAC4,5-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCOC1=C(OC)C2OC2(C)C=C1
InChIInChI=1S/C9H12O3/c1-9-5-4-6(10-2)7(11-3)8(9)12-9/h4-5,8H,1-3H3
InChIKeyPKTMHLXLDBTBNP-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.22
Rot. Bonds2

About 4,5-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene

4,5-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 156700477) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 4,5-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name4,5-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID156700477
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name4,5-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCOC1=C(OC)C2OC2(C)C=C1
InChIInChI=1S/C9H12O3/c1-9-5-4-6(10-2)7(11-3)8(9)12-9/h4-5,8H,1-3H3
InChIKeyPKTMHLXLDBTBNP-UHFFFAOYSA-N
XLogP1.22
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 141140993
5-chloro-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 141176231
5-isothiocyanato-1,2,5,6-tetramethoxycyclohexa-1,3-diene
CID 175251980
6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-3-ol
CID 155666685
N-(5-ethyl-2-methoxy-5-methylcyclohepta-1,3,6-trien-1-yl)formamide
CID 177159185
1-methyl-5-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 141352434
2-hydroxy-2-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)acetic acid
CID 141213158
1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol
CID 70171741
5-fluoro-3,6-dimethoxy-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
CID 86049786
2-(5,6-dimethoxy-7bH-naphtho[1,2-b]oxiren-1a-yl)acetaldehyde
CID 141415318
3-(2-methoxy-4,6-dimethylphenyl)-2,2-dimethyloxirane
CID 116864087
3-(2,3-dichloro-4-methoxyphenyl)-2,2-dimethyloxirane
CID 116864108

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 4,5-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 156700477) is 4,5-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 4,5-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 4,5-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene is COC1=C(OC)C2OC2(C)C=C1.
What is the InChIKey of 4,5-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is PKTMHLXLDBTBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9-5-4-6(10-2)7(11-3)8(9)12-9/h4-5,8H,1-3H3.
What are the key properties of 4,5-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
4,5-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 168.19 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 156700477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).