methyl nonanoate

C10H20O2 — CID 15606

IUPACmethyl nonanoate
SMILESCCCCCCCCC(=O)OC
InChIInChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3
InChIKeyIJXHLVMUNBOGRR-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.91
Rot. Bonds7

About methyl nonanoate

methyl nonanoate (PubChem CID 15606) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is methyl nonanoate.

Molecular Properties

Compound Namemethyl nonanoate
PubChem CID15606
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Namemethyl nonanoate
SMILESCCCCCCCCC(=O)OC
InChIInChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3
InChIKeyIJXHLVMUNBOGRR-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.91
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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Related Compounds

Octanoic Acid
CID 379
Decanoic Acid
CID 2969
Lauric Acid
CID 3893
Nonanoic Acid
CID 8158
Myristic Acid
CID 11005
Undecanoic Acid
CID 8180
Isopropyl Myristate
CID 8042
Tridecanoic acid
CID 12530
Methyl Palmitate
CID 8181
Dibutyl Sebacate
CID 7986
Isopropyl Palmitate
CID 8907
Methyl Laurate
CID 8139

Frequently Asked Questions

What is the IUPAC name of methyl nonanoate?
The IUPAC name of methyl nonanoate (CID 15606) is methyl nonanoate.
What is the SMILES notation for methyl nonanoate?
The canonical SMILES for methyl nonanoate is CCCCCCCCC(=O)OC.
What is the InChIKey of methyl nonanoate?
The InChIKey is IJXHLVMUNBOGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3.
What are the key properties of methyl nonanoate?
methyl nonanoate has a molecular weight of 172.27 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl nonanoate is sourced from PubChem (CID 15606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).