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

C14H20O2 — CID 12651742

IUPACmethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCOC(=O)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C14H20O2/c1-16-14(15)11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13/h7-13H,2-6H2,1H3
InChIKeyIBKMAPZZUMRTNA-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.48
Rot. Bonds1

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

methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 12651742) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Namemethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID12651742
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Namemethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCOC(=O)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C14H20O2/c1-16-14(15)11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13/h7-13H,2-6H2,1H3
InChIKeyIBKMAPZZUMRTNA-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.48
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 tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 12651742) is methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is COC(=O)C1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is IBKMAPZZUMRTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-16-14(15)11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13/h7-13H,2-6H2,1H3.
What are the key properties of methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 220.31 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 12651742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).