methyl 3,5-bis(2-methylprop-2-enoxy)-7-oxoheptanoate

C16H26O5 — CID 23352366

IUPACmethyl 3,5-bis(2-methylprop-2-enoxy)-7-oxoheptanoate
SMILESC=C(C)COC(CC=O)CC(CC(=O)OC)OCC(=C)C
InChIInChI=1S/C16H26O5/c1-12(2)10-20-14(6-7-17)8-15(9-16(18)19-5)21-11-13(3)4/h7,14-15H,1,3,6,8-11H2,2,4-5H3
InChIKeyPBRIAEXKXYVKLM-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.45
Rot. Bonds12

About methyl 3,5-bis(2-methylprop-2-enoxy)-7-oxoheptanoate

methyl 3,5-bis(2-methylprop-2-enoxy)-7-oxoheptanoate (PubChem CID 23352366) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl 3,5-bis(2-methylprop-2-enoxy)-7-oxoheptanoate.

Molecular Properties

Compound Namemethyl 3,5-bis(2-methylprop-2-enoxy)-7-oxoheptanoate
PubChem CID23352366
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namemethyl 3,5-bis(2-methylprop-2-enoxy)-7-oxoheptanoate
SMILESC=C(C)COC(CC=O)CC(CC(=O)OC)OCC(=C)C
InChIInChI=1S/C16H26O5/c1-12(2)10-20-14(6-7-17)8-15(9-16(18)19-5)21-11-13(3)4/h7,14-15H,1,3,6,8-11H2,2,4-5H3
InChIKeyPBRIAEXKXYVKLM-UHFFFAOYSA-N
XLogP2.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis(2-methylprop-2-enoxy)-7-oxoheptanoate?
The IUPAC name of methyl 3,5-bis(2-methylprop-2-enoxy)-7-oxoheptanoate (CID 23352366) is methyl 3,5-bis(2-methylprop-2-enoxy)-7-oxoheptanoate.
What is the SMILES notation for methyl 3,5-bis(2-methylprop-2-enoxy)-7-oxoheptanoate?
The canonical SMILES for methyl 3,5-bis(2-methylprop-2-enoxy)-7-oxoheptanoate is C=C(C)COC(CC=O)CC(CC(=O)OC)OCC(=C)C.
What is the InChIKey of methyl 3,5-bis(2-methylprop-2-enoxy)-7-oxoheptanoate?
The InChIKey is PBRIAEXKXYVKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-12(2)10-20-14(6-7-17)8-15(9-16(18)19-5)21-11-13(3)4/h7,14-15H,1,3,6,8-11H2,2,4-5H3.
What are the key properties of methyl 3,5-bis(2-methylprop-2-enoxy)-7-oxoheptanoate?
methyl 3,5-bis(2-methylprop-2-enoxy)-7-oxoheptanoate has a molecular weight of 298.38 g/mol, XLogP of 2.45, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis(2-methylprop-2-enoxy)-7-oxoheptanoate is sourced from PubChem (CID 23352366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).