2-[4-[(1S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]butoxy]oxane

C18H28O3 — CID 10708804

IUPAC2-[4-[(1S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]butoxy]oxane
SMILESCOCC1=C(CCCCOC2CCCCO2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C18H28O3/c1-19-13-17-15-9-8-14(12-15)16(17)6-2-4-10-20-18-7-3-5-11-21-18/h8-9,14-15,18H,2-7,10-13H2,1H3/t14-,15+,18?/m1/s1
InChIKeyBNQUNSIFIKFMIP-ZCZZTKKGSA-N
MW292.42 g/mol
LogP3.85
Rot. Bonds8

About 2-[4-[(1S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]butoxy]oxane

2-[4-[(1S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]butoxy]oxane (PubChem CID 10708804) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-[4-[(1S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]butoxy]oxane.

Molecular Properties

Compound Name2-[4-[(1S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]butoxy]oxane
PubChem CID10708804
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name2-[4-[(1S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]butoxy]oxane
SMILESCOCC1=C(CCCCOC2CCCCO2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C18H28O3/c1-19-13-17-15-9-8-14(12-15)16(17)6-2-4-10-20-18-7-3-5-11-21-18/h8-9,14-15,18H,2-7,10-13H2,1H3/t14-,15+,18?/m1/s1
InChIKeyBNQUNSIFIKFMIP-ZCZZTKKGSA-N
XLogP3.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[4-[(1S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]butoxy]oxane?
The IUPAC name of 2-[4-[(1S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]butoxy]oxane (CID 10708804) is 2-[4-[(1S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]butoxy]oxane.
What is the SMILES notation for 2-[4-[(1S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]butoxy]oxane?
The canonical SMILES for 2-[4-[(1S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]butoxy]oxane is COCC1=C(CCCCOC2CCCCO2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 2-[4-[(1S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]butoxy]oxane?
The InChIKey is BNQUNSIFIKFMIP-ZCZZTKKGSA-N. The full InChI is InChI=1S/C18H28O3/c1-19-13-17-15-9-8-14(12-15)16(17)6-2-4-10-20-18-7-3-5-11-21-18/h8-9,14-15,18H,2-7,10-13H2,1H3/t14-,15+,18?/m1/s1.
What are the key properties of 2-[4-[(1S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]butoxy]oxane?
2-[4-[(1S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]butoxy]oxane has a molecular weight of 292.42 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]butoxy]oxane is sourced from PubChem (CID 10708804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).