Methyl 3-methylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C10H12O2 — CID 13129899

IUPACmethyl 3-methylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCC1=C(C2CC1C=C2)C(=O)OC
InChIInChI=1S/C10H12O2/c1-6-7-3-4-8(5-7)9(6)10(11)12-2/h3-4,7-8H,5H2,1-2H3
InChIKeyDIFFXKXLCKFEJZ-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.60
Rot. Bonds2

About Methyl 3-methylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

Methyl 3-methylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 13129899) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is methyl 3-methylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound NameMethyl 3-methylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID13129899
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Namemethyl 3-methylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCC1=C(C2CC1C=C2)C(=O)OC
InChIInChI=1S/C10H12O2/c1-6-7-3-4-8(5-7)9(6)10(11)12-2/h3-4,7-8H,5H2,1-2H3
InChIKeyDIFFXKXLCKFEJZ-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity286

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-(prop-1-en-2-yl)cyclohex-1-enecarboxylate
CID 4453437
Methyl cyclohex-1-ene-1-carboxylate
CID 87647
Dimethyl bicyclo(2.2.1)hepta-2,5-diene-2,3-dicarboxylate
CID 136763
Methyl (4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate
CID 14159029
Methyl bicyclo(2.2.1)hept-2-ene-2-carboxylate
CID 13546769
Perillate
CID 9543109
Dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 304405
(5S,S)-5-methyl-3-(3-methylpentyl)furan-2(5H)-one
CID 16090236
Methyl bicyclo(2.2.1)hepta-2,5-diene-2-carboxylate
CID 137986
(4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate
CID 6992081
Methyl 3-bromobicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 12481506
(+)-Perillate
CID 36688170

Frequently Asked Questions

What is the IUPAC name of Methyl 3-methylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of Methyl 3-methylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 13129899) is methyl 3-methylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for Methyl 3-methylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for Methyl 3-methylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is CC1=C(C2CC1C=C2)C(=O)OC.
What is the InChIKey of Methyl 3-methylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is DIFFXKXLCKFEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-6-7-3-4-8(5-7)9(6)10(11)12-2/h3-4,7-8H,5H2,1-2H3.
What are the key properties of Methyl 3-methylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
Methyl 3-methylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 164.20 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 3-methylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 13129899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).