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

C29H46O7 — CID 67780170

IUPACmethyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxy-2,2-dimethylpentanoate
SMILESCOC(=O)C(Cc1ccccc1CCCCCCOC1CCCCO1)OCCCC(C)(C)C(=O)OC
InChIInChI=1S/C29H46O7/c1-29(2,28(31)33-4)18-13-21-34-25(27(30)32-3)22-24-16-9-8-15-23(24)14-7-5-6-11-19-35-26-17-10-12-20-36-26/h8-9,15-16,25-26H,5-7,10-14,17-22H2,1-4H3
InChIKeyLCYXTAWKTFEGMO-UHFFFAOYSA-N
MW506.68 g/mol
LogP5.41
Rot. Bonds17

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

methyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxy-2,2-dimethylpentanoate (PubChem CID 67780170) has the molecular formula C29H46O7 and a molecular weight of 506.68 g/mol. Its IUPAC name is methyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxy-2,2-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxy-2,2-dimethylpentanoate
PubChem CID67780170
Molecular FormulaC29H46O7
Molecular Weight506.68 g/mol
Exact Mass506.32
IUPAC Namemethyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxy-2,2-dimethylpentanoate
SMILESCOC(=O)C(Cc1ccccc1CCCCCCOC1CCCCO1)OCCCC(C)(C)C(=O)OC
InChIInChI=1S/C29H46O7/c1-29(2,28(31)33-4)18-13-21-34-25(27(30)32-3)22-24-16-9-8-15-23(24)14-7-5-6-11-19-35-26-17-10-12-20-36-26/h8-9,15-16,25-26H,5-7,10-14,17-22H2,1-4H3
InChIKeyLCYXTAWKTFEGMO-UHFFFAOYSA-N
XLogP5.41
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 55.41
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]oxy-2,2-dimethylpentanoate?
The IUPAC name of methyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxy-2,2-dimethylpentanoate (CID 67780170) is methyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxy-2,2-dimethylpentanoate.
What is the SMILES notation for methyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxy-2,2-dimethylpentanoate?
The canonical SMILES for methyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxy-2,2-dimethylpentanoate is COC(=O)C(Cc1ccccc1CCCCCCOC1CCCCO1)OCCCC(C)(C)C(=O)OC.
What is the InChIKey of methyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxy-2,2-dimethylpentanoate?
The InChIKey is LCYXTAWKTFEGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O7/c1-29(2,28(31)33-4)18-13-21-34-25(27(30)32-3)22-24-16-9-8-15-23(24)14-7-5-6-11-19-35-26-17-10-12-20-36-26/h8-9,15-16,25-26H,5-7,10-14,17-22H2,1-4H3.
What are the key properties of methyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxy-2,2-dimethylpentanoate?
methyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxy-2,2-dimethylpentanoate has a molecular weight of 506.68 g/mol, XLogP of 5.41, 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]oxy-2,2-dimethylpentanoate is sourced from PubChem (CID 67780170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).