methyl 3,5-bis(but-2-en-2-yloxy)-7-oxoheptanoate

C16H26O5 — CID 57263142

IUPACmethyl 3,5-bis(but-2-en-2-yloxy)-7-oxoheptanoate
SMILESCC=C(C)OC(CC=O)CC(CC(=O)OC)OC(C)=CC
InChIInChI=1S/C16H26O5/c1-6-12(3)20-14(8-9-17)10-15(11-16(18)19-5)21-13(4)7-2/h6-7,9,14-15H,8,10-11H2,1-5H3
InChIKeyUTSJRFWRKBYGJD-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.15
Rot. Bonds10

About methyl 3,5-bis(but-2-en-2-yloxy)-7-oxoheptanoate

methyl 3,5-bis(but-2-en-2-yloxy)-7-oxoheptanoate (PubChem CID 57263142) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl 3,5-bis(but-2-en-2-yloxy)-7-oxoheptanoate.

Molecular Properties

Compound Namemethyl 3,5-bis(but-2-en-2-yloxy)-7-oxoheptanoate
PubChem CID57263142
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namemethyl 3,5-bis(but-2-en-2-yloxy)-7-oxoheptanoate
SMILESCC=C(C)OC(CC=O)CC(CC(=O)OC)OC(C)=CC
InChIInChI=1S/C16H26O5/c1-6-12(3)20-14(8-9-17)10-15(11-16(18)19-5)21-13(4)7-2/h6-7,9,14-15H,8,10-11H2,1-5H3
InChIKeyUTSJRFWRKBYGJD-UHFFFAOYSA-N
XLogP3.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Methyl 3,5-bis(2-methylprop-2-enoxy)-7-oxoheptanoate
CID 23352366
Methyl 7-oxo-3,5-bis(prop-2-enoxy)heptanoate
CID 23352428

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis(but-2-en-2-yloxy)-7-oxoheptanoate?
The IUPAC name of methyl 3,5-bis(but-2-en-2-yloxy)-7-oxoheptanoate (CID 57263142) is methyl 3,5-bis(but-2-en-2-yloxy)-7-oxoheptanoate.
What is the SMILES notation for methyl 3,5-bis(but-2-en-2-yloxy)-7-oxoheptanoate?
The canonical SMILES for methyl 3,5-bis(but-2-en-2-yloxy)-7-oxoheptanoate is CC=C(C)OC(CC=O)CC(CC(=O)OC)OC(C)=CC.
What is the InChIKey of methyl 3,5-bis(but-2-en-2-yloxy)-7-oxoheptanoate?
The InChIKey is UTSJRFWRKBYGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-6-12(3)20-14(8-9-17)10-15(11-16(18)19-5)21-13(4)7-2/h6-7,9,14-15H,8,10-11H2,1-5H3.
What are the key properties of methyl 3,5-bis(but-2-en-2-yloxy)-7-oxoheptanoate?
methyl 3,5-bis(but-2-en-2-yloxy)-7-oxoheptanoate has a molecular weight of 298.38 g/mol, XLogP of 3.15, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis(but-2-en-2-yloxy)-7-oxoheptanoate is sourced from PubChem (CID 57263142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).