acetaldehyde;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C17H26O3 — CID 144931340

IUPACacetaldehyde;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC=O.COC(=O)C1(C)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C15H22O2.C2H4O/c1-15(14(16)17-2)7-10-6-11(15)13-9-4-3-8(5-9)12(10)13;1-2-3/h8-13H,3-7H2,1-2H3;2H,1H3
InChIKeyTXJOGXDBXUUAJP-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.07
Rot. Bonds1

About acetaldehyde;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

acetaldehyde;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 144931340) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is acetaldehyde;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Nameacetaldehyde;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID144931340
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameacetaldehyde;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC=O.COC(=O)C1(C)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C15H22O2.C2H4O/c1-15(14(16)17-2)7-10-6-11(15)13-9-4-3-8(5-9)12(10)13;1-2-3/h8-13H,3-7H2,1-2H3;2H,1H3
InChIKeyTXJOGXDBXUUAJP-UHFFFAOYSA-N
XLogP3.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,3S,4R,6S,7R,8S)-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] adamantane-1-carboxylate
CID 91134327
[(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
CID 138643060
trimethylsilyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 58879115
methyl (1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 6427528
3-methyl-1-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)but-3-en-2-one
CID 163619518
ethane;methyl 2-methylprop-2-enoate;tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91494272
4-ethoxy-4-ethyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 90005074
4,9,10-trimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 20661446
dimethyl 1-methylcyclopropane-1,2-dicarboxylate
CID 574541
dimethyl 15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene-1,8-dicarboxylate
CID 15419164
methyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-carboxylate
CID 175669281
[chloro-bis(prop-2-enyl)silyl] 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 140513944

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of acetaldehyde;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 144931340) is acetaldehyde;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for acetaldehyde;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for acetaldehyde;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC=O.COC(=O)C1(C)CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of acetaldehyde;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is TXJOGXDBXUUAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2.C2H4O/c1-15(14(16)17-2)7-10-6-11(15)13-9-4-3-8(5-9)12(10)13;1-2-3/h8-13H,3-7H2,1-2H3;2H,1H3.
What are the key properties of acetaldehyde;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
acetaldehyde;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 144931340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).