methyl (Z)-7-(4-oxooxan-3-yl)hept-5-enoate

C13H20O4 — CID 14621526

IUPACmethyl (Z)-7-(4-oxooxan-3-yl)hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1COCCC1=O
InChIInChI=1S/C13H20O4/c1-16-13(15)7-5-3-2-4-6-11-10-17-9-8-12(11)14/h2,4,11H,3,5-10H2,1H3/b4-2-
InChIKeyIRDRCZTXYGZDKJ-RQOWECAXSA-N
MW240.30 g/mol
LogP1.88
Rot. Bonds6

About methyl (Z)-7-(4-oxooxan-3-yl)hept-5-enoate

methyl (Z)-7-(4-oxooxan-3-yl)hept-5-enoate (PubChem CID 14621526) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (Z)-7-(4-oxooxan-3-yl)hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-(4-oxooxan-3-yl)hept-5-enoate
PubChem CID14621526
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl (Z)-7-(4-oxooxan-3-yl)hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1COCCC1=O
InChIInChI=1S/C13H20O4/c1-16-13(15)7-5-3-2-4-6-11-10-17-9-8-12(11)14/h2,4,11H,3,5-10H2,1H3/b4-2-
InChIKeyIRDRCZTXYGZDKJ-RQOWECAXSA-N
XLogP1.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-(4-oxooxan-3-yl)hept-5-enoate?
The IUPAC name of methyl (Z)-7-(4-oxooxan-3-yl)hept-5-enoate (CID 14621526) is methyl (Z)-7-(4-oxooxan-3-yl)hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-(4-oxooxan-3-yl)hept-5-enoate?
The canonical SMILES for methyl (Z)-7-(4-oxooxan-3-yl)hept-5-enoate is COC(=O)CCC/C=C\CC1COCCC1=O.
What is the InChIKey of methyl (Z)-7-(4-oxooxan-3-yl)hept-5-enoate?
The InChIKey is IRDRCZTXYGZDKJ-RQOWECAXSA-N. The full InChI is InChI=1S/C13H20O4/c1-16-13(15)7-5-3-2-4-6-11-10-17-9-8-12(11)14/h2,4,11H,3,5-10H2,1H3/b4-2-.
What are the key properties of methyl (Z)-7-(4-oxooxan-3-yl)hept-5-enoate?
methyl (Z)-7-(4-oxooxan-3-yl)hept-5-enoate has a molecular weight of 240.30 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-(4-oxooxan-3-yl)hept-5-enoate is sourced from PubChem (CID 14621526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).