11-acetyl-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-ene-2-carbaldehyde

C17H24O3 — CID 163176309

IUPAC11-acetyl-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-ene-2-carbaldehyde
SMILESCC(=O)C1OC2CC1C(C=O)=C1CC(C)(C)CC1C2C
InChIInChI=1S/C17H24O3/c1-9-12-6-17(3,4)7-13(12)14(8-18)11-5-15(9)20-16(11)10(2)19/h8-9,11-12,15-16H,5-7H2,1-4H3
InChIKeyXKEIQYXJXBDRBA-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.93
Rot. Bonds2

About 11-acetyl-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-ene-2-carbaldehyde

11-acetyl-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-ene-2-carbaldehyde (PubChem CID 163176309) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 11-acetyl-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-ene-2-carbaldehyde.

Molecular Properties

Compound Name11-acetyl-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-ene-2-carbaldehyde
PubChem CID163176309
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name11-acetyl-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-ene-2-carbaldehyde
SMILESCC(=O)C1OC2CC1C(C=O)=C1CC(C)(C)CC1C2C
InChIInChI=1S/C17H24O3/c1-9-12-6-17(3,4)7-13(12)14(8-18)11-5-15(9)20-16(11)10(2)19/h8-9,11-12,15-16H,5-7H2,1-4H3
InChIKeyXKEIQYXJXBDRBA-UHFFFAOYSA-N
XLogP2.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carbaldehyde
CID 11131516
[(1aR,5aS,6R,6aS)-1a,2-diformyl-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]inden-6-yl] acetate
CID 98487948
(7R,8R,8aS)-7-hydroxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one
CID 73212332
1-[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone
CID 118585688
1-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]ethanone
CID 11579201
4-[(4R,6R)-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]butan-2-one
CID 70206328
3,5,5-trimethylcyclohexene-1-carbaldehyde
CID 11084067
1-[(1S,6S,8R,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one
CID 122434780
1-[(1S,3R,6S,8R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one
CID 134238063
1-(2,6-dihydroxy-4,4-dimethylcyclohexen-1-yl)ethanone
CID 174181144
3,4-dimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
CID 154329896
1-(5,6-dihydroxy-2-oxabicyclo[2.2.1]heptan-3-yl)-3-methylbutan-1-one
CID 18669586

Frequently Asked Questions

What is the IUPAC name of 11-acetyl-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-ene-2-carbaldehyde?
The IUPAC name of 11-acetyl-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-ene-2-carbaldehyde (CID 163176309) is 11-acetyl-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-ene-2-carbaldehyde.
What is the SMILES notation for 11-acetyl-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-ene-2-carbaldehyde?
The canonical SMILES for 11-acetyl-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-ene-2-carbaldehyde is CC(=O)C1OC2CC1C(C=O)=C1CC(C)(C)CC1C2C.
What is the InChIKey of 11-acetyl-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-ene-2-carbaldehyde?
The InChIKey is XKEIQYXJXBDRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-9-12-6-17(3,4)7-13(12)14(8-18)11-5-15(9)20-16(11)10(2)19/h8-9,11-12,15-16H,5-7H2,1-4H3.
What are the key properties of 11-acetyl-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-ene-2-carbaldehyde?
11-acetyl-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-ene-2-carbaldehyde has a molecular weight of 276.38 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyl-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-ene-2-carbaldehyde is sourced from PubChem (CID 163176309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).