methyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate;methyl tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate

C18H20O4 — CID 160772569

IUPACmethyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate;methyl tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate
SMILESCOC(=O)C12C3CC4C(C41)C32.COC(=O)C1=CC2C=CC1C2
InChIInChI=1S/2C9H10O2/c1-11-8(10)9-4-2-3-5(6(3)9)7(4)9;1-11-9(10)8-5-6-2-3-7(8)4-6/h3-7H,2H2,1H3;2-3,5-7H,4H2,1H3
InChIKeyRZMYEWYCRRBPDJ-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.96
Rot. Bonds2

About methyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate;methyl tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate

methyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate;methyl tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate (PubChem CID 160772569) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is methyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate;methyl tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate;methyl tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate
PubChem CID160772569
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Namemethyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate;methyl tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate
SMILESCOC(=O)C12C3CC4C(C41)C32.COC(=O)C1=CC2C=CC1C2
InChIInChI=1S/2C9H10O2/c1-11-8(10)9-4-2-3-5(6(3)9)7(4)9;1-11-9(10)8-5-6-2-3-7(8)4-6/h3-7H,2H2,1H3;2-3,5-7H,4H2,1H3
InChIKeyRZMYEWYCRRBPDJ-UHFFFAOYSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate;methyl tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate?
The IUPAC name of methyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate;methyl tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate (CID 160772569) is methyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate;methyl tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate.
What is the SMILES notation for methyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate;methyl tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate?
The canonical SMILES for methyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate;methyl tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate is COC(=O)C12C3CC4C(C41)C32.COC(=O)C1=CC2C=CC1C2.
What is the InChIKey of methyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate;methyl tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate?
The InChIKey is RZMYEWYCRRBPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10O2/c1-11-8(10)9-4-2-3-5(6(3)9)7(4)9;1-11-9(10)8-5-6-2-3-7(8)4-6/h3-7H,2H2,1H3;2-3,5-7H,4H2,1H3.
What are the key properties of methyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate;methyl tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate?
methyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate;methyl tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate has a molecular weight of 300.35 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate;methyl tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate is sourced from PubChem (CID 160772569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).