methyl 7-oxo-3,5-bis(prop-2-enoxy)heptanoate

C14H22O5 — CID 23352428

IUPACmethyl 7-oxo-3,5-bis(prop-2-enoxy)heptanoate
SMILESC=CCOC(CC=O)CC(CC(=O)OC)OCC=C
InChIInChI=1S/C14H22O5/c1-4-8-18-12(6-7-15)10-13(19-9-5-2)11-14(16)17-3/h4-5,7,12-13H,1-2,6,8-11H2,3H3
InChIKeyHJGRRHYXTSVXQK-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.67
Rot. Bonds12

About methyl 7-oxo-3,5-bis(prop-2-enoxy)heptanoate

methyl 7-oxo-3,5-bis(prop-2-enoxy)heptanoate (PubChem CID 23352428) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is methyl 7-oxo-3,5-bis(prop-2-enoxy)heptanoate.

Molecular Properties

Compound Namemethyl 7-oxo-3,5-bis(prop-2-enoxy)heptanoate
PubChem CID23352428
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Namemethyl 7-oxo-3,5-bis(prop-2-enoxy)heptanoate
SMILESC=CCOC(CC=O)CC(CC(=O)OC)OCC=C
InChIInChI=1S/C14H22O5/c1-4-8-18-12(6-7-15)10-13(19-9-5-2)11-14(16)17-3/h4-5,7,12-13H,1-2,6,8-11H2,3H3
InChIKeyHJGRRHYXTSVXQK-UHFFFAOYSA-N
XLogP1.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.67
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 7-oxo-3,5-bis(prop-2-enoxy)heptanoate?
The IUPAC name of methyl 7-oxo-3,5-bis(prop-2-enoxy)heptanoate (CID 23352428) is methyl 7-oxo-3,5-bis(prop-2-enoxy)heptanoate.
What is the SMILES notation for methyl 7-oxo-3,5-bis(prop-2-enoxy)heptanoate?
The canonical SMILES for methyl 7-oxo-3,5-bis(prop-2-enoxy)heptanoate is C=CCOC(CC=O)CC(CC(=O)OC)OCC=C.
What is the InChIKey of methyl 7-oxo-3,5-bis(prop-2-enoxy)heptanoate?
The InChIKey is HJGRRHYXTSVXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-4-8-18-12(6-7-15)10-13(19-9-5-2)11-14(16)17-3/h4-5,7,12-13H,1-2,6,8-11H2,3H3.
What are the key properties of methyl 7-oxo-3,5-bis(prop-2-enoxy)heptanoate?
methyl 7-oxo-3,5-bis(prop-2-enoxy)heptanoate has a molecular weight of 270.32 g/mol, XLogP of 1.67, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-oxo-3,5-bis(prop-2-enoxy)heptanoate is sourced from PubChem (CID 23352428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).