methyl non-6-enoate

C10H18O2 — CID 554042

IUPACmethyl non-6-enoate
SMILESCCC=CCCCCC(=O)OC
InChIInChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h4-5H,3,6-9H2,1-2H3
InChIKeyIAXJWKAHMIYBRY-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.69
Rot. Bonds6

About methyl non-6-enoate

methyl non-6-enoate (PubChem CID 554042) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is methyl non-6-enoate.

Molecular Properties

Compound Namemethyl non-6-enoate
PubChem CID554042
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namemethyl non-6-enoate
SMILESCCC=CCCCCC(=O)OC
InChIInChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h4-5H,3,6-9H2,1-2H3
InChIKeyIAXJWKAHMIYBRY-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.69
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 non-6-enoate?
The IUPAC name of methyl non-6-enoate (CID 554042) is methyl non-6-enoate.
What is the SMILES notation for methyl non-6-enoate?
The canonical SMILES for methyl non-6-enoate is CCC=CCCCCC(=O)OC.
What is the InChIKey of methyl non-6-enoate?
The InChIKey is IAXJWKAHMIYBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h4-5H,3,6-9H2,1-2H3.
What are the key properties of methyl non-6-enoate?
methyl non-6-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl non-6-enoate is sourced from PubChem (CID 554042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).