methyl 9-cyclopropylnonanoate

C13H24O2 — CID 543433

IUPACmethyl 9-cyclopropylnonanoate
SMILESCOC(=O)CCCCCCCCC1CC1
InChIInChI=1S/C13H24O2/c1-15-13(14)9-7-5-3-2-4-6-8-12-10-11-12/h12H,2-11H2,1H3
InChIKeyBWTASFYKDVYYKM-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.69
Rot. Bonds9

About methyl 9-cyclopropylnonanoate

methyl 9-cyclopropylnonanoate (PubChem CID 543433) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is methyl 9-cyclopropylnonanoate.

Molecular Properties

Compound Namemethyl 9-cyclopropylnonanoate
PubChem CID543433
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Namemethyl 9-cyclopropylnonanoate
SMILESCOC(=O)CCCCCCCCC1CC1
InChIInChI=1S/C13H24O2/c1-15-13(14)9-7-5-3-2-4-6-8-12-10-11-12/h12H,2-11H2,1H3
InChIKeyBWTASFYKDVYYKM-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 9-cyclopropylnonanoate?
The IUPAC name of methyl 9-cyclopropylnonanoate (CID 543433) is methyl 9-cyclopropylnonanoate.
What is the SMILES notation for methyl 9-cyclopropylnonanoate?
The canonical SMILES for methyl 9-cyclopropylnonanoate is COC(=O)CCCCCCCCC1CC1.
What is the InChIKey of methyl 9-cyclopropylnonanoate?
The InChIKey is BWTASFYKDVYYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-15-13(14)9-7-5-3-2-4-6-8-12-10-11-12/h12H,2-11H2,1H3.
What are the key properties of methyl 9-cyclopropylnonanoate?
methyl 9-cyclopropylnonanoate has a molecular weight of 212.33 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-cyclopropylnonanoate is sourced from PubChem (CID 543433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).