methyl octanoate;octan-2-one

C17H34O3 — CID 88642743

IUPACmethyl octanoate;octan-2-one
SMILESCCCCCCC(C)=O.CCCCCCCC(=O)OC
InChIInChI=1S/C9H18O2.C8H16O/c1-3-4-5-6-7-8-9(10)11-2;1-3-4-5-6-7-8(2)9/h3-8H2,1-2H3;3-7H2,1-2H3
InChIKeyXTIWOUYQTCFROM-UHFFFAOYSA-N
MW286.46 g/mol
LogP5.07
Rot. Bonds11

About methyl octanoate;octan-2-one

methyl octanoate;octan-2-one (PubChem CID 88642743) has the molecular formula C17H34O3 and a molecular weight of 286.46 g/mol. Its IUPAC name is methyl octanoate;octan-2-one.

Molecular Properties

Compound Namemethyl octanoate;octan-2-one
PubChem CID88642743
Molecular FormulaC17H34O3
Molecular Weight286.46 g/mol
Exact Mass286.25
IUPAC Namemethyl octanoate;octan-2-one
SMILESCCCCCCC(C)=O.CCCCCCCC(=O)OC
InChIInChI=1S/C9H18O2.C8H16O/c1-3-4-5-6-7-8-9(10)11-2;1-3-4-5-6-7-8(2)9/h3-8H2,1-2H3;3-7H2,1-2H3
InChIKeyXTIWOUYQTCFROM-UHFFFAOYSA-N
XLogP5.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptan-2-one;methyl hexanoate
CID 154942909
methyl heptadecanoate
CID 15609
methyl 7-oxooctanoate
CID 539108
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243
acetic acid;methyl hexanoate
CID 174781509
potassium;hydride;methyl octadecanoate
CID 175153010

Frequently Asked Questions

What is the IUPAC name of methyl octanoate;octan-2-one?
The IUPAC name of methyl octanoate;octan-2-one (CID 88642743) is methyl octanoate;octan-2-one.
What is the SMILES notation for methyl octanoate;octan-2-one?
The canonical SMILES for methyl octanoate;octan-2-one is CCCCCCC(C)=O.CCCCCCCC(=O)OC.
What is the InChIKey of methyl octanoate;octan-2-one?
The InChIKey is XTIWOUYQTCFROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2.C8H16O/c1-3-4-5-6-7-8-9(10)11-2;1-3-4-5-6-7-8(2)9/h3-8H2,1-2H3;3-7H2,1-2H3.
What are the key properties of methyl octanoate;octan-2-one?
methyl octanoate;octan-2-one has a molecular weight of 286.46 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl octanoate;octan-2-one is sourced from PubChem (CID 88642743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).