methyl octanoate;2-methyloctanoic acid

C18H36O4 — CID 160970117

IUPACmethyl octanoate;2-methyloctanoic acid
SMILESCCCCCCC(C)C(=O)O.CCCCCCCC(=O)OC
InChIInChI=1S/2C9H18O2/c1-3-4-5-6-7-8-9(10)11-2;1-3-4-5-6-7-8(2)9(10)11/h3-8H2,1-2H3;8H,3-7H2,1-2H3,(H,10,11)
InChIKeySYDHWDWHCQPIOC-UHFFFAOYSA-N
MW316.48 g/mol
LogP5.20
Rot. Bonds12

About methyl octanoate;2-methyloctanoic acid

methyl octanoate;2-methyloctanoic acid (PubChem CID 160970117) has the molecular formula C18H36O4 and a molecular weight of 316.48 g/mol. Its IUPAC name is methyl octanoate;2-methyloctanoic acid.

Molecular Properties

Compound Namemethyl octanoate;2-methyloctanoic acid
PubChem CID160970117
Molecular FormulaC18H36O4
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Namemethyl octanoate;2-methyloctanoic acid
SMILESCCCCCCC(C)C(=O)O.CCCCCCCC(=O)OC
InChIInChI=1S/2C9H18O2/c1-3-4-5-6-7-8-9(10)11-2;1-3-4-5-6-7-8(2)9(10)11/h3-8H2,1-2H3;8H,3-7H2,1-2H3,(H,10,11)
InChIKeySYDHWDWHCQPIOC-UHFFFAOYSA-N
XLogP5.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl tetracosanoate;2-methyltetracosanoic acid
CID 87375877
methyl 2-methyldodecanoate;methyl tridecanoate
CID 175026615
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl 17-methyltetracosanoate
CID 91697154
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 7-methyldodecanoate
CID 162457531
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
heptane;2-methylheptadecanoic acid
CID 175511035
methyl 7,8-dichlorohexadecanoate
CID 14550263
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
2-methyloctanoic acid chloride
CID 86745562

Frequently Asked Questions

What is the IUPAC name of methyl octanoate;2-methyloctanoic acid?
The IUPAC name of methyl octanoate;2-methyloctanoic acid (CID 160970117) is methyl octanoate;2-methyloctanoic acid.
What is the SMILES notation for methyl octanoate;2-methyloctanoic acid?
The canonical SMILES for methyl octanoate;2-methyloctanoic acid is CCCCCCC(C)C(=O)O.CCCCCCCC(=O)OC.
What is the InChIKey of methyl octanoate;2-methyloctanoic acid?
The InChIKey is SYDHWDWHCQPIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H18O2/c1-3-4-5-6-7-8-9(10)11-2;1-3-4-5-6-7-8(2)9(10)11/h3-8H2,1-2H3;8H,3-7H2,1-2H3,(H,10,11).
What are the key properties of methyl octanoate;2-methyloctanoic acid?
methyl octanoate;2-methyloctanoic acid has a molecular weight of 316.48 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl octanoate;2-methyloctanoic acid is sourced from PubChem (CID 160970117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).