ethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C16H26O2 — CID 90923052

IUPACethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC.COC(=O)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C14H20O2.C2H6/c1-16-14(15)11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13;1-2/h7-13H,2-6H2,1H3;1-2H3
InChIKeyKKGYTSWBBCNEJO-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.50
Rot. Bonds1

About ethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

ethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 90923052) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is ethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Nameethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID90923052
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Nameethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC.COC(=O)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C14H20O2.C2H6/c1-16-14(15)11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13;1-2/h7-13H,2-6H2,1H3;1-2H3
InChIKeyKKGYTSWBBCNEJO-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 139970844
methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tricyclo[5.2.1.02,6]decane
CID 90763273
tert-butyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methoxy(trimethyl)silane
CID 90822079
methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 11183564
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
2-methoxysulfonylethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 88981064
2-methoxycarbonylbicyclo[2.2.1]heptane-7-carboxylic acid
CID 564809
ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91325864
1-adamantyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 59060397
dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate
CID 163320232
1,1,1,3,3-pentafluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 71263581
butane;2,2-dimethylpropyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl prop-2-enoate
CID 161322337

Frequently Asked Questions

What is the IUPAC name of ethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of ethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 90923052) is ethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for ethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for ethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC.COC(=O)C1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of ethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is KKGYTSWBBCNEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2.C2H6/c1-16-14(15)11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13;1-2/h7-13H,2-6H2,1H3;1-2H3.
What are the key properties of ethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
ethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 250.38 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 90923052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).