(1S,4R)-2,3-bis(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene

C18H28O4 — CID 10709951

IUPAC(1S,4R)-2,3-bis(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene
SMILESCOCCOCC1=C(COCCOC)[C@@H]2C=C[C@H]1C2=C(C)C
InChIInChI=1S/C18H28O4/c1-13(2)18-14-5-6-15(18)17(12-22-10-8-20-4)16(14)11-21-9-7-19-3/h5-6,14-15H,7-12H2,1-4H3/t14-,15+
InChIKeyIJDZGCVMOUSKTJ-GASCZTMLSA-N
MW308.42 g/mol
LogP2.76
Rot. Bonds10

About (1S,4R)-2,3-bis(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene

(1S,4R)-2,3-bis(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene (PubChem CID 10709951) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (1S,4R)-2,3-bis(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name(1S,4R)-2,3-bis(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene
PubChem CID10709951
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(1S,4R)-2,3-bis(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene
SMILESCOCCOCC1=C(COCCOC)[C@@H]2C=C[C@H]1C2=C(C)C
InChIInChI=1S/C18H28O4/c1-13(2)18-14-5-6-15(18)17(12-22-10-8-20-4)16(14)11-21-9-7-19-3/h5-6,14-15H,7-12H2,1-4H3/t14-,15+
InChIKeyIJDZGCVMOUSKTJ-GASCZTMLSA-N
XLogP2.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-2,3-bis(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of (1S,4R)-2,3-bis(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene (CID 10709951) is (1S,4R)-2,3-bis(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for (1S,4R)-2,3-bis(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for (1S,4R)-2,3-bis(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene is COCCOCC1=C(COCCOC)[C@@H]2C=C[C@H]1C2=C(C)C.
What is the InChIKey of (1S,4R)-2,3-bis(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is IJDZGCVMOUSKTJ-GASCZTMLSA-N. The full InChI is InChI=1S/C18H28O4/c1-13(2)18-14-5-6-15(18)17(12-22-10-8-20-4)16(14)11-21-9-7-19-3/h5-6,14-15H,7-12H2,1-4H3/t14-,15+.
What are the key properties of (1S,4R)-2,3-bis(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene?
(1S,4R)-2,3-bis(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 308.42 g/mol, XLogP of 2.76, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2,3-bis(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 10709951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).