methyl hex-5-enoate

C7H12O2 — CID 520082

IUPACmethyl hex-5-enoate
SMILESC=CCCCC(=O)OC
InChIInChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h3H,1,4-6H2,2H3
InChIKeyASKDFGVMJZMYEM-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.52
Rot. Bonds4

About methyl hex-5-enoate

methyl hex-5-enoate (PubChem CID 520082) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is methyl hex-5-enoate.

Molecular Properties

Compound Namemethyl hex-5-enoate
PubChem CID520082
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Namemethyl hex-5-enoate
SMILESC=CCCCC(=O)OC
InChIInChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h3H,1,4-6H2,2H3
InChIKeyASKDFGVMJZMYEM-UHFFFAOYSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 hex-5-enoate?
The IUPAC name of methyl hex-5-enoate (CID 520082) is methyl hex-5-enoate.
What is the SMILES notation for methyl hex-5-enoate?
The canonical SMILES for methyl hex-5-enoate is C=CCCCC(=O)OC.
What is the InChIKey of methyl hex-5-enoate?
The InChIKey is ASKDFGVMJZMYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h3H,1,4-6H2,2H3.
What are the key properties of methyl hex-5-enoate?
methyl hex-5-enoate has a molecular weight of 128.17 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hex-5-enoate is sourced from PubChem (CID 520082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).