methyl non-5-ynoate

C10H16O2 — CID 556298

IUPACmethyl non-5-ynoate
SMILESCCCC#CCCCC(=O)OC
InChIInChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-4,7-9H2,1-2H3
InChIKeyURYIOHGVMCOLMH-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.13
Rot. Bonds4

About methyl non-5-ynoate

methyl non-5-ynoate (PubChem CID 556298) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is methyl non-5-ynoate.

Molecular Properties

Compound Namemethyl non-5-ynoate
PubChem CID556298
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namemethyl non-5-ynoate
SMILESCCCC#CCCCC(=O)OC
InChIInChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-4,7-9H2,1-2H3
InChIKeyURYIOHGVMCOLMH-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl non-5-ynoate?
The IUPAC name of methyl non-5-ynoate (CID 556298) is methyl non-5-ynoate.
What is the SMILES notation for methyl non-5-ynoate?
The canonical SMILES for methyl non-5-ynoate is CCCC#CCCCC(=O)OC.
What is the InChIKey of methyl non-5-ynoate?
The InChIKey is URYIOHGVMCOLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-4,7-9H2,1-2H3.
What are the key properties of methyl non-5-ynoate?
methyl non-5-ynoate has a molecular weight of 168.24 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl non-5-ynoate is sourced from PubChem (CID 556298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).