4-phenylbutyl 3-(4-phenylbutoxy)cyclopentane-1-carboxylate

C26H34O3 — CID 77177493

IUPAC4-phenylbutyl 3-(4-phenylbutoxy)cyclopentane-1-carboxylate
SMILESO=C(OCCCCc1ccccc1)C1CCC(OCCCCc2ccccc2)C1
InChIInChI=1S/C26H34O3/c27-26(29-20-10-8-16-23-13-5-2-6-14-23)24-17-18-25(21-24)28-19-9-7-15-22-11-3-1-4-12-22/h1-6,11-14,24-25H,7-10,15-21H2
InChIKeyRRNSQJSFUMQGDS-UHFFFAOYSA-N
MW394.55 g/mol
LogP5.76
Rot. Bonds12

About 4-phenylbutyl 3-(4-phenylbutoxy)cyclopentane-1-carboxylate

4-phenylbutyl 3-(4-phenylbutoxy)cyclopentane-1-carboxylate (PubChem CID 77177493) has the molecular formula C26H34O3 and a molecular weight of 394.55 g/mol. Its IUPAC name is 4-phenylbutyl 3-(4-phenylbutoxy)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name4-phenylbutyl 3-(4-phenylbutoxy)cyclopentane-1-carboxylate
PubChem CID77177493
Molecular FormulaC26H34O3
Molecular Weight394.55 g/mol
Exact Mass394.25
IUPAC Name4-phenylbutyl 3-(4-phenylbutoxy)cyclopentane-1-carboxylate
SMILESO=C(OCCCCc1ccccc1)C1CCC(OCCCCc2ccccc2)C1
InChIInChI=1S/C26H34O3/c27-26(29-20-10-8-16-23-13-5-2-6-14-23)24-17-18-25(21-24)28-19-9-7-15-22-11-3-1-4-12-22/h1-6,11-14,24-25H,7-10,15-21H2
InChIKeyRRNSQJSFUMQGDS-UHFFFAOYSA-N
XLogP5.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.55
LogP ≤ 55.76
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 4-phenylbutyl 3-(4-phenylbutoxy)cyclopentane-1-carboxylate?
The IUPAC name of 4-phenylbutyl 3-(4-phenylbutoxy)cyclopentane-1-carboxylate (CID 77177493) is 4-phenylbutyl 3-(4-phenylbutoxy)cyclopentane-1-carboxylate.
What is the SMILES notation for 4-phenylbutyl 3-(4-phenylbutoxy)cyclopentane-1-carboxylate?
The canonical SMILES for 4-phenylbutyl 3-(4-phenylbutoxy)cyclopentane-1-carboxylate is O=C(OCCCCc1ccccc1)C1CCC(OCCCCc2ccccc2)C1.
What is the InChIKey of 4-phenylbutyl 3-(4-phenylbutoxy)cyclopentane-1-carboxylate?
The InChIKey is RRNSQJSFUMQGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O3/c27-26(29-20-10-8-16-23-13-5-2-6-14-23)24-17-18-25(21-24)28-19-9-7-15-22-11-3-1-4-12-22/h1-6,11-14,24-25H,7-10,15-21H2.
What are the key properties of 4-phenylbutyl 3-(4-phenylbutoxy)cyclopentane-1-carboxylate?
4-phenylbutyl 3-(4-phenylbutoxy)cyclopentane-1-carboxylate has a molecular weight of 394.55 g/mol, XLogP of 5.76, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutyl 3-(4-phenylbutoxy)cyclopentane-1-carboxylate is sourced from PubChem (CID 77177493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).