methyl 4-(3-phenylmethoxypropyl)bicyclo[2.2.2]octane-1-carboxylate

C20H28O3 — CID 162401197

IUPACmethyl 4-(3-phenylmethoxypropyl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CCCOCc3ccccc3)(CC1)CC2
InChIInChI=1S/C20H28O3/c1-22-18(21)20-12-9-19(10-13-20,11-14-20)8-5-15-23-16-17-6-3-2-4-7-17/h2-4,6-7H,5,8-16H2,1H3
InChIKeySBZNLGWXSAIGFZ-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.50
Rot. Bonds7

About methyl 4-(3-phenylmethoxypropyl)bicyclo[2.2.2]octane-1-carboxylate

methyl 4-(3-phenylmethoxypropyl)bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 162401197) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is methyl 4-(3-phenylmethoxypropyl)bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-phenylmethoxypropyl)bicyclo[2.2.2]octane-1-carboxylate
PubChem CID162401197
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Namemethyl 4-(3-phenylmethoxypropyl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CCCOCc3ccccc3)(CC1)CC2
InChIInChI=1S/C20H28O3/c1-22-18(21)20-12-9-19(10-13-20,11-14-20)8-5-15-23-16-17-6-3-2-4-7-17/h2-4,6-7H,5,8-16H2,1H3
InChIKeySBZNLGWXSAIGFZ-UHFFFAOYSA-N
XLogP4.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-phenylmethoxypropyl)bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-(3-phenylmethoxypropyl)bicyclo[2.2.2]octane-1-carboxylate (CID 162401197) is methyl 4-(3-phenylmethoxypropyl)bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-(3-phenylmethoxypropyl)bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-(3-phenylmethoxypropyl)bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(CCCOCc3ccccc3)(CC1)CC2.
What is the InChIKey of methyl 4-(3-phenylmethoxypropyl)bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is SBZNLGWXSAIGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-22-18(21)20-12-9-19(10-13-20,11-14-20)8-5-15-23-16-17-6-3-2-4-7-17/h2-4,6-7H,5,8-16H2,1H3.
What are the key properties of methyl 4-(3-phenylmethoxypropyl)bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-(3-phenylmethoxypropyl)bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-phenylmethoxypropyl)bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 162401197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).