methyl (Z)-6-(1-formylcyclopropyl)hex-5-enoate

C11H16O3 — CID 121220584

IUPACmethyl (Z)-6-(1-formylcyclopropyl)hex-5-enoate
SMILESCOC(=O)CCC/C=C\C1(C=O)CC1
InChIInChI=1S/C11H16O3/c1-14-10(13)5-3-2-4-6-11(9-12)7-8-11/h4,6,9H,2-3,5,7-8H2,1H3/b6-4-
InChIKeyHNDAJMFTFHGWQZ-XQRVVYSFSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds6

About methyl (Z)-6-(1-formylcyclopropyl)hex-5-enoate

methyl (Z)-6-(1-formylcyclopropyl)hex-5-enoate (PubChem CID 121220584) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl (Z)-6-(1-formylcyclopropyl)hex-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-(1-formylcyclopropyl)hex-5-enoate
PubChem CID121220584
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl (Z)-6-(1-formylcyclopropyl)hex-5-enoate
SMILESCOC(=O)CCC/C=C\C1(C=O)CC1
InChIInChI=1S/C11H16O3/c1-14-10(13)5-3-2-4-6-11(9-12)7-8-11/h4,6,9H,2-3,5,7-8H2,1H3/b6-4-
InChIKeyHNDAJMFTFHGWQZ-XQRVVYSFSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-7-oxohept-5-enoate
CID 10920751
methyl (Z)-7-hydroxyhept-5-enoate
CID 15586879
methyl dec-5-enoate
CID 54534253
methyl undeca-5,9-dienoate
CID 57288687
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl (Z)-undec-5-enoate
CID 11469683
methyl 7-chlorohept-5-enoate
CID 54573393
methyl (5E)-undeca-5,10-dienoate
CID 102118350
methyl dodec-5-enoate
CID 86010951
methyl (E)-7,7-dimethyl-8-oxooct-5-enoate
CID 13276465
1-O-ethyl 7-O-methyl (E)-hept-2-enedioate
CID 140620855
dimethyl (E)-non-3-enedioate
CID 14690983

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-(1-formylcyclopropyl)hex-5-enoate?
The IUPAC name of methyl (Z)-6-(1-formylcyclopropyl)hex-5-enoate (CID 121220584) is methyl (Z)-6-(1-formylcyclopropyl)hex-5-enoate.
What is the SMILES notation for methyl (Z)-6-(1-formylcyclopropyl)hex-5-enoate?
The canonical SMILES for methyl (Z)-6-(1-formylcyclopropyl)hex-5-enoate is COC(=O)CCC/C=C\C1(C=O)CC1.
What is the InChIKey of methyl (Z)-6-(1-formylcyclopropyl)hex-5-enoate?
The InChIKey is HNDAJMFTFHGWQZ-XQRVVYSFSA-N. The full InChI is InChI=1S/C11H16O3/c1-14-10(13)5-3-2-4-6-11(9-12)7-8-11/h4,6,9H,2-3,5,7-8H2,1H3/b6-4-.
What are the key properties of methyl (Z)-6-(1-formylcyclopropyl)hex-5-enoate?
methyl (Z)-6-(1-formylcyclopropyl)hex-5-enoate has a molecular weight of 196.25 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6-(1-formylcyclopropyl)hex-5-enoate is sourced from PubChem (CID 121220584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).