ethyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate

C28H44O7 — CID 67780169

IUPACethyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate
SMILESCCOC(=O)CCCCOC(Cc1ccccc1CCCCCCOC1CCCCO1)C(=O)OC
InChIInChI=1S/C28H44O7/c1-3-32-26(29)17-9-12-19-33-25(28(30)31-2)22-24-16-8-7-15-23(24)14-6-4-5-11-20-34-27-18-10-13-21-35-27/h7-8,15-16,25,27H,3-6,9-14,17-22H2,1-2H3
InChIKeyYFPNTGZZWOUDFG-UHFFFAOYSA-N
MW492.65 g/mol
LogP5.17
Rot. Bonds18

About ethyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate

ethyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate (PubChem CID 67780169) has the molecular formula C28H44O7 and a molecular weight of 492.65 g/mol. Its IUPAC name is ethyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate.

Molecular Properties

Compound Nameethyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate
PubChem CID67780169
Molecular FormulaC28H44O7
Molecular Weight492.65 g/mol
Exact Mass492.31
IUPAC Nameethyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate
SMILESCCOC(=O)CCCCOC(Cc1ccccc1CCCCCCOC1CCCCO1)C(=O)OC
InChIInChI=1S/C28H44O7/c1-3-32-26(29)17-9-12-19-33-25(28(30)31-2)22-24-16-8-7-15-23(24)14-6-4-5-11-20-34-27-18-10-13-21-35-27/h7-8,15-16,25,27H,3-6,9-14,17-22H2,1-2H3
InChIKeyYFPNTGZZWOUDFG-UHFFFAOYSA-N
XLogP5.17
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate?
The IUPAC name of ethyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate (CID 67780169) is ethyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate.
What is the SMILES notation for ethyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate?
The canonical SMILES for ethyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate is CCOC(=O)CCCCOC(Cc1ccccc1CCCCCCOC1CCCCO1)C(=O)OC.
What is the InChIKey of ethyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate?
The InChIKey is YFPNTGZZWOUDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O7/c1-3-32-26(29)17-9-12-19-33-25(28(30)31-2)22-24-16-8-7-15-23(24)14-6-4-5-11-20-34-27-18-10-13-21-35-27/h7-8,15-16,25,27H,3-6,9-14,17-22H2,1-2H3.
What are the key properties of ethyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate?
ethyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate has a molecular weight of 492.65 g/mol, XLogP of 5.17, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate is sourced from PubChem (CID 67780169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).