(1S,4R)-7,7-dimethoxybicyclo[2.2.1]hept-2-ene

C9H14O2 — CID 134890569

IUPAC(1S,4R)-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
SMILESCOC1(OC)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C9H14O2/c1-10-9(11-2)7-3-4-8(9)6-5-7/h3-4,7-8H,5-6H2,1-2H3/t7-,8+
InChIKeyMTACURWAXQRQKV-OCAPTIKFSA-N
MW154.21 g/mol
LogP1.57
Rot. Bonds2

About (1S,4R)-7,7-dimethoxybicyclo[2.2.1]hept-2-ene

(1S,4R)-7,7-dimethoxybicyclo[2.2.1]hept-2-ene (PubChem CID 134890569) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (1S,4R)-7,7-dimethoxybicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4R)-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
PubChem CID134890569
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(1S,4R)-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
SMILESCOC1(OC)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C9H14O2/c1-10-9(11-2)7-3-4-8(9)6-5-7/h3-4,7-8H,5-6H2,1-2H3/t7-,8+
InChIKeyMTACURWAXQRQKV-OCAPTIKFSA-N
XLogP1.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (1S,4R)-7,7-dimethoxybicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4R)-7,7-dimethoxybicyclo[2.2.1]hept-2-ene (CID 134890569) is (1S,4R)-7,7-dimethoxybicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4R)-7,7-dimethoxybicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4R)-7,7-dimethoxybicyclo[2.2.1]hept-2-ene is COC1(OC)[C@@H]2C=C[C@H]1CC2.
What is the InChIKey of (1S,4R)-7,7-dimethoxybicyclo[2.2.1]hept-2-ene?
The InChIKey is MTACURWAXQRQKV-OCAPTIKFSA-N. The full InChI is InChI=1S/C9H14O2/c1-10-9(11-2)7-3-4-8(9)6-5-7/h3-4,7-8H,5-6H2,1-2H3/t7-,8+.
What are the key properties of (1S,4R)-7,7-dimethoxybicyclo[2.2.1]hept-2-ene?
(1S,4R)-7,7-dimethoxybicyclo[2.2.1]hept-2-ene has a molecular weight of 154.21 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-7,7-dimethoxybicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 134890569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).