5-cyclopenta-1,3-dien-1-yl-7,7-dimethoxybicyclo[2.2.1]hept-2-ene

C14H17O2- — CID 134830770

IUPAC5-cyclopenta-1,3-dien-1-yl-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
SMILESCOC1(OC)C2C=CC1C(c1ccc[cH-]1)C2
InChIInChI=1S/C14H17O2/c1-15-14(16-2)11-7-8-13(14)12(9-11)10-5-3-4-6-10/h3-8,11-13H,9H2,1-2H3/q-1
InChIKeyIHUBANUNMQAKPH-UHFFFAOYSA-N
MW217.29 g/mol
LogP2.68
Rot. Bonds3

About 5-cyclopenta-1,3-dien-1-yl-7,7-dimethoxybicyclo[2.2.1]hept-2-ene

5-cyclopenta-1,3-dien-1-yl-7,7-dimethoxybicyclo[2.2.1]hept-2-ene (PubChem CID 134830770) has the molecular formula C14H17O2- and a molecular weight of 217.29 g/mol. Its IUPAC name is 5-cyclopenta-1,3-dien-1-yl-7,7-dimethoxybicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-cyclopenta-1,3-dien-1-yl-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
PubChem CID134830770
Molecular FormulaC14H17O2-
Molecular Weight217.29 g/mol
Exact Mass217.12
IUPAC Name5-cyclopenta-1,3-dien-1-yl-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
SMILESCOC1(OC)C2C=CC1C(c1ccc[cH-]1)C2
InChIInChI=1S/C14H17O2/c1-15-14(16-2)11-7-8-13(14)12(9-11)10-5-3-4-6-10/h3-8,11-13H,9H2,1-2H3/q-1
InChIKeyIHUBANUNMQAKPH-UHFFFAOYSA-N
XLogP2.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopenta-1,3-dien-1-yl-7,7-dimethoxybicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-cyclopenta-1,3-dien-1-yl-7,7-dimethoxybicyclo[2.2.1]hept-2-ene (CID 134830770) is 5-cyclopenta-1,3-dien-1-yl-7,7-dimethoxybicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-cyclopenta-1,3-dien-1-yl-7,7-dimethoxybicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-cyclopenta-1,3-dien-1-yl-7,7-dimethoxybicyclo[2.2.1]hept-2-ene is COC1(OC)C2C=CC1C(c1ccc[cH-]1)C2.
What is the InChIKey of 5-cyclopenta-1,3-dien-1-yl-7,7-dimethoxybicyclo[2.2.1]hept-2-ene?
The InChIKey is IHUBANUNMQAKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17O2/c1-15-14(16-2)11-7-8-13(14)12(9-11)10-5-3-4-6-10/h3-8,11-13H,9H2,1-2H3/q-1.
What are the key properties of 5-cyclopenta-1,3-dien-1-yl-7,7-dimethoxybicyclo[2.2.1]hept-2-ene?
5-cyclopenta-1,3-dien-1-yl-7,7-dimethoxybicyclo[2.2.1]hept-2-ene has a molecular weight of 217.29 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopenta-1,3-dien-1-yl-7,7-dimethoxybicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 134830770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).