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

C27H42O7 — CID 67780369

IUPACmethyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate
SMILESCOC(=O)CCCCOC(Cc1ccccc1CCCCCCOC1CCCCO1)C(=O)OC
InChIInChI=1S/C27H42O7/c1-30-25(28)16-8-11-18-32-24(27(29)31-2)21-23-15-7-6-14-22(23)13-5-3-4-10-19-33-26-17-9-12-20-34-26/h6-7,14-15,24,26H,3-5,8-13,16-21H2,1-2H3
InChIKeyMCFKXVFNEBUWSI-UHFFFAOYSA-N
MW478.63 g/mol
LogP4.78
Rot. Bonds17

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

methyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate (PubChem CID 67780369) has the molecular formula C27H42O7 and a molecular weight of 478.63 g/mol. Its IUPAC name is methyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate.

Molecular Properties

Compound Namemethyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate
PubChem CID67780369
Molecular FormulaC27H42O7
Molecular Weight478.63 g/mol
Exact Mass478.29
IUPAC Namemethyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate
SMILESCOC(=O)CCCCOC(Cc1ccccc1CCCCCCOC1CCCCO1)C(=O)OC
InChIInChI=1S/C27H42O7/c1-30-25(28)16-8-11-18-32-24(27(29)31-2)21-23-15-7-6-14-22(23)13-5-3-4-10-19-33-26-17-9-12-20-34-26/h6-7,14-15,24,26H,3-5,8-13,16-21H2,1-2H3
InChIKeyMCFKXVFNEBUWSI-UHFFFAOYSA-N
XLogP4.78
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.78
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 methyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate?
The IUPAC name of methyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate (CID 67780369) is methyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate.
What is the SMILES notation for methyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate?
The canonical SMILES for methyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate is COC(=O)CCCCOC(Cc1ccccc1CCCCCCOC1CCCCO1)C(=O)OC.
What is the InChIKey of methyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate?
The InChIKey is MCFKXVFNEBUWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O7/c1-30-25(28)16-8-11-18-32-24(27(29)31-2)21-23-15-7-6-14-22(23)13-5-3-4-10-19-33-26-17-9-12-20-34-26/h6-7,14-15,24,26H,3-5,8-13,16-21H2,1-2H3.
What are the key properties of methyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate?
methyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate has a molecular weight of 478.63 g/mol, XLogP of 4.78, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate is sourced from PubChem (CID 67780369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).