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

C9H10O2 — CID 89241989

IUPAC1,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde
SMILESCC1=C(C=O)C2(C)C=CC1O2
InChIInChI=1S/C9H10O2/c1-6-7(5-10)9(2)4-3-8(6)11-9/h3-5,8H,1-2H3
InChIKeyGHLVYUAHMAXNCS-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.23
Rot. Bonds1

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

1,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde (PubChem CID 89241989) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 1,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde
PubChem CID89241989
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name1,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde
SMILESCC1=C(C=O)C2(C)C=CC1O2
InChIInChI=1S/C9H10O2/c1-6-7(5-10)9(2)4-3-8(6)11-9/h3-5,8H,1-2H3
InChIKeyGHLVYUAHMAXNCS-UHFFFAOYSA-N
XLogP1.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde
CID 89223195
3-bromo-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
CID 118155005
3,4-dibromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
CID 71375417
bis(carbon dioxide);N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline
CID 161106930
3-bromo-5-fluoro-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
CID 169009484
5,5-difluoro-2-(2-methylphenyl)-2H-furan
CID 177420657
2-methyl-5-phenyl-2H-furan-5-carbaldehyde
CID 86646372
3-hydroxyimino-2,5,6,6-tetramethylcyclohexene-1-carbaldehyde
CID 88702995
4-(2,5-dimethyl-2H-furan-5-yl)-1,3-dihydroimidazole-2-thione
CID 25143090
(7,8-dimethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate
CID 102389165
5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde
CID 162992711
(1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carbaldehyde
CID 155934100

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde?
The IUPAC name of 1,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde (CID 89241989) is 1,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde is CC1=C(C=O)C2(C)C=CC1O2.
What is the InChIKey of 1,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde?
The InChIKey is GHLVYUAHMAXNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-6-7(5-10)9(2)4-3-8(6)11-9/h3-5,8H,1-2H3.
What are the key properties of 1,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde?
1,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde has a molecular weight of 150.18 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde is sourced from PubChem (CID 89241989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).