ethyl 2-benzyl-8-(oxan-4-yloxy)octanoate

C22H34O4 — CID 134916660

IUPACethyl 2-benzyl-8-(oxan-4-yloxy)octanoate
SMILESCCOC(=O)C(CCCCCCOC1CCOCC1)Cc1ccccc1
InChIInChI=1S/C22H34O4/c1-2-25-22(23)20(18-19-10-6-5-7-11-19)12-8-3-4-9-15-26-21-13-16-24-17-14-21/h5-7,10-11,20-21H,2-4,8-9,12-18H2,1H3
InChIKeyUSYJWVFQRWMIAN-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.55
Rot. Bonds12

About ethyl 2-benzyl-8-(oxan-4-yloxy)octanoate

ethyl 2-benzyl-8-(oxan-4-yloxy)octanoate (PubChem CID 134916660) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is ethyl 2-benzyl-8-(oxan-4-yloxy)octanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-8-(oxan-4-yloxy)octanoate
PubChem CID134916660
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Nameethyl 2-benzyl-8-(oxan-4-yloxy)octanoate
SMILESCCOC(=O)C(CCCCCCOC1CCOCC1)Cc1ccccc1
InChIInChI=1S/C22H34O4/c1-2-25-22(23)20(18-19-10-6-5-7-11-19)12-8-3-4-9-15-26-21-13-16-24-17-14-21/h5-7,10-11,20-21H,2-4,8-9,12-18H2,1H3
InChIKeyUSYJWVFQRWMIAN-UHFFFAOYSA-N
XLogP4.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 2-benzyl-8-(oxan-4-yloxy)octanoate?
The IUPAC name of ethyl 2-benzyl-8-(oxan-4-yloxy)octanoate (CID 134916660) is ethyl 2-benzyl-8-(oxan-4-yloxy)octanoate.
What is the SMILES notation for ethyl 2-benzyl-8-(oxan-4-yloxy)octanoate?
The canonical SMILES for ethyl 2-benzyl-8-(oxan-4-yloxy)octanoate is CCOC(=O)C(CCCCCCOC1CCOCC1)Cc1ccccc1.
What is the InChIKey of ethyl 2-benzyl-8-(oxan-4-yloxy)octanoate?
The InChIKey is USYJWVFQRWMIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-2-25-22(23)20(18-19-10-6-5-7-11-19)12-8-3-4-9-15-26-21-13-16-24-17-14-21/h5-7,10-11,20-21H,2-4,8-9,12-18H2,1H3.
What are the key properties of ethyl 2-benzyl-8-(oxan-4-yloxy)octanoate?
ethyl 2-benzyl-8-(oxan-4-yloxy)octanoate has a molecular weight of 362.51 g/mol, XLogP of 4.55, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-8-(oxan-4-yloxy)octanoate is sourced from PubChem (CID 134916660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).