methyl octanoate

C9H18O2 — CID 8091

IUPACmethyl octanoate
SMILESCCCCCCCC(=O)OC
InChIInChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3
InChIKeyJGHZJRVDZXSNKQ-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.52
Rot. Bonds6

About methyl octanoate

methyl octanoate (PubChem CID 8091) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is methyl octanoate.

Molecular Properties

Compound Namemethyl octanoate
PubChem CID8091
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Namemethyl octanoate
SMILESCCCCCCCC(=O)OC
InChIInChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3
InChIKeyJGHZJRVDZXSNKQ-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.52
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 octanoate?
The IUPAC name of methyl octanoate (CID 8091) is methyl octanoate.
What is the SMILES notation for methyl octanoate?
The canonical SMILES for methyl octanoate is CCCCCCCC(=O)OC.
What is the InChIKey of methyl octanoate?
The InChIKey is JGHZJRVDZXSNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3.
What are the key properties of methyl octanoate?
methyl octanoate has a molecular weight of 158.24 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl octanoate is sourced from PubChem (CID 8091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).