methyl (E)-oct-5-enoate

C9H16O2 — CID 6329618

IUPACmethyl (E)-oct-5-enoate
SMILESCC/C=C/CCCC(=O)OC
InChIInChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h4-5H,3,6-8H2,1-2H3/b5-4+
InChIKeyTUHAYWWWVLJJJM-SNAWJCMRSA-N
MW156.22 g/mol
LogP2.30
Rot. Bonds5

About methyl (E)-oct-5-enoate

methyl (E)-oct-5-enoate (PubChem CID 6329618) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is methyl (E)-oct-5-enoate.

Molecular Properties

Compound Namemethyl (E)-oct-5-enoate
PubChem CID6329618
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namemethyl (E)-oct-5-enoate
SMILESCC/C=C/CCCC(=O)OC
InChIInChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h4-5H,3,6-8H2,1-2H3/b5-4+
InChIKeyTUHAYWWWVLJJJM-SNAWJCMRSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.30
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 (E)-oct-5-enoate?
The IUPAC name of methyl (E)-oct-5-enoate (CID 6329618) is methyl (E)-oct-5-enoate.
What is the SMILES notation for methyl (E)-oct-5-enoate?
The canonical SMILES for methyl (E)-oct-5-enoate is CC/C=C/CCCC(=O)OC.
What is the InChIKey of methyl (E)-oct-5-enoate?
The InChIKey is TUHAYWWWVLJJJM-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h4-5H,3,6-8H2,1-2H3/b5-4+.
What are the key properties of methyl (E)-oct-5-enoate?
methyl (E)-oct-5-enoate has a molecular weight of 156.22 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-oct-5-enoate is sourced from PubChem (CID 6329618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).