methyl (Z)-7-(6-oxocyclohexen-1-yl)hept-5-enoate

C14H20O3 — CID 70598135

IUPACmethyl (Z)-7-(6-oxocyclohexen-1-yl)hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1=CCCCC1=O
InChIInChI=1S/C14H20O3/c1-17-14(16)11-5-3-2-4-8-12-9-6-7-10-13(12)15/h2,4,9H,3,5-8,10-11H2,1H3/b4-2-
InChIKeyPHKNLVZEDWQDIB-RQOWECAXSA-N
MW236.31 g/mol
LogP2.96
Rot. Bonds6

About methyl (Z)-7-(6-oxocyclohexen-1-yl)hept-5-enoate

methyl (Z)-7-(6-oxocyclohexen-1-yl)hept-5-enoate (PubChem CID 70598135) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl (Z)-7-(6-oxocyclohexen-1-yl)hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-(6-oxocyclohexen-1-yl)hept-5-enoate
PubChem CID70598135
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl (Z)-7-(6-oxocyclohexen-1-yl)hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1=CCCCC1=O
InChIInChI=1S/C14H20O3/c1-17-14(16)11-5-3-2-4-8-12-9-6-7-10-13(12)15/h2,4,9H,3,5-8,10-11H2,1H3/b4-2-
InChIKeyPHKNLVZEDWQDIB-RQOWECAXSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(6-oxocyclohexen-1-yl)hept-5-enoate?
The IUPAC name of methyl (Z)-7-(6-oxocyclohexen-1-yl)hept-5-enoate (CID 70598135) is methyl (Z)-7-(6-oxocyclohexen-1-yl)hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-(6-oxocyclohexen-1-yl)hept-5-enoate?
The canonical SMILES for methyl (Z)-7-(6-oxocyclohexen-1-yl)hept-5-enoate is COC(=O)CCC/C=C\CC1=CCCCC1=O.
What is the InChIKey of methyl (Z)-7-(6-oxocyclohexen-1-yl)hept-5-enoate?
The InChIKey is PHKNLVZEDWQDIB-RQOWECAXSA-N. The full InChI is InChI=1S/C14H20O3/c1-17-14(16)11-5-3-2-4-8-12-9-6-7-10-13(12)15/h2,4,9H,3,5-8,10-11H2,1H3/b4-2-.
What are the key properties of methyl (Z)-7-(6-oxocyclohexen-1-yl)hept-5-enoate?
methyl (Z)-7-(6-oxocyclohexen-1-yl)hept-5-enoate has a molecular weight of 236.31 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-(6-oxocyclohexen-1-yl)hept-5-enoate is sourced from PubChem (CID 70598135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).