methyl 12-propan-2-ylidenetetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4-carboxylate

C17H20O2 — CID 13094670

IUPACmethyl 12-propan-2-ylidenetetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4-carboxylate
SMILESCOC(=O)C1=CC2C3=C(C4CCC3C4)C1C2=C(C)C
InChIInChI=1S/C17H20O2/c1-8(2)13-11-7-12(17(18)19-3)16(13)15-10-5-4-9(6-10)14(11)15/h7,9-11,16H,4-6H2,1-3H3
InChIKeyOXNRYQGMRCULFI-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.41
Rot. Bonds1

About methyl 12-propan-2-ylidenetetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4-carboxylate

methyl 12-propan-2-ylidenetetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4-carboxylate (PubChem CID 13094670) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is methyl 12-propan-2-ylidenetetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4-carboxylate.

Molecular Properties

Compound Namemethyl 12-propan-2-ylidenetetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4-carboxylate
PubChem CID13094670
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Namemethyl 12-propan-2-ylidenetetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4-carboxylate
SMILESCOC(=O)C1=CC2C3=C(C4CCC3C4)C1C2=C(C)C
InChIInChI=1S/C17H20O2/c1-8(2)13-11-7-12(17(18)19-3)16(13)15-10-5-4-9(6-10)14(11)15/h7,9-11,16H,4-6H2,1-3H3
InChIKeyOXNRYQGMRCULFI-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 12-propan-2-ylidenetetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 12-propan-2-ylidenetetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4-carboxylate?
The IUPAC name of methyl 12-propan-2-ylidenetetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4-carboxylate (CID 13094670) is methyl 12-propan-2-ylidenetetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4-carboxylate.
What is the SMILES notation for methyl 12-propan-2-ylidenetetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4-carboxylate?
The canonical SMILES for methyl 12-propan-2-ylidenetetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4-carboxylate is COC(=O)C1=CC2C3=C(C4CCC3C4)C1C2=C(C)C.
What is the InChIKey of methyl 12-propan-2-ylidenetetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4-carboxylate?
The InChIKey is OXNRYQGMRCULFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-8(2)13-11-7-12(17(18)19-3)16(13)15-10-5-4-9(6-10)14(11)15/h7,9-11,16H,4-6H2,1-3H3.
What are the key properties of methyl 12-propan-2-ylidenetetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4-carboxylate?
methyl 12-propan-2-ylidenetetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4-carboxylate has a molecular weight of 256.34 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-propan-2-ylidenetetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4-carboxylate is sourced from PubChem (CID 13094670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).