methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tricyclo[5.2.1.02,6]decane

C26H40O2 — CID 90763273

IUPACmethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tricyclo[5.2.1.02,6]decane
SMILESC1CC2C3CCC(C3)C2C1.COC(=O)C1CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C16H24O2.C10H16/c1-7-8(2)11-6-10(7)14-9-4-12(15(11)14)13(5-9)16(17)18-3;1-2-9-7-4-5-8(6-7)10(9)3-1/h7-15H,4-6H2,1-3H3;7-10H,1-6H2
InChIKeyXERGTHQGDWFUJJ-UHFFFAOYSA-N
MW384.60 g/mol
LogP5.80
Rot. Bonds1

About methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tricyclo[5.2.1.02,6]decane

methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tricyclo[5.2.1.02,6]decane (PubChem CID 90763273) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Namemethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tricyclo[5.2.1.02,6]decane
PubChem CID90763273
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Namemethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tricyclo[5.2.1.02,6]decane
SMILESC1CC2C3CCC(C3)C2C1.COC(=O)C1CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C16H24O2.C10H16/c1-7-8(2)11-6-10(7)14-9-4-12(15(11)14)13(5-9)16(17)18-3;1-2-9-7-4-5-8(6-7)10(9)3-1/h7-15H,4-6H2,1-3H3;7-10H,1-6H2
InChIKeyXERGTHQGDWFUJJ-UHFFFAOYSA-N
XLogP5.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tricyclo[5.2.1.02,6]decane?
The IUPAC name of methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tricyclo[5.2.1.02,6]decane (CID 90763273) is methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tricyclo[5.2.1.02,6]decane.
What is the SMILES notation for methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tricyclo[5.2.1.02,6]decane?
The canonical SMILES for methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tricyclo[5.2.1.02,6]decane is C1CC2C3CCC(C3)C2C1.COC(=O)C1CC2CC1C1C3CC(C(C)C3C)C21.
What is the InChIKey of methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tricyclo[5.2.1.02,6]decane?
The InChIKey is XERGTHQGDWFUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2.C10H16/c1-7-8(2)11-6-10(7)14-9-4-12(15(11)14)13(5-9)16(17)18-3;1-2-9-7-4-5-8(6-7)10(9)3-1/h7-15H,4-6H2,1-3H3;7-10H,1-6H2.
What are the key properties of methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tricyclo[5.2.1.02,6]decane?
methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tricyclo[5.2.1.02,6]decane has a molecular weight of 384.60 g/mol, XLogP of 5.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 90763273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).