ethyl octanoate;octanoic acid

C18H36O4 — CID 18625122

IUPACethyl octanoate;octanoic acid
SMILESCCCCCCCC(=O)O.CCCCCCCC(=O)OCC
InChIInChI=1S/C10H20O2.C8H16O2/c1-3-5-6-7-8-9-10(11)12-4-2;1-2-3-4-5-6-7-8(9)10/h3-9H2,1-2H3;2-7H2,1H3,(H,9,10)
InChIKeyMLBOSDDUMKFYAP-UHFFFAOYSA-N
MW316.48 g/mol
LogP5.34
Rot. Bonds13

About ethyl octanoate;octanoic acid

ethyl octanoate;octanoic acid (PubChem CID 18625122) has the molecular formula C18H36O4 and a molecular weight of 316.48 g/mol. Its IUPAC name is ethyl octanoate;octanoic acid.

Molecular Properties

Compound Nameethyl octanoate;octanoic acid
PubChem CID18625122
Molecular FormulaC18H36O4
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Nameethyl octanoate;octanoic acid
SMILESCCCCCCCC(=O)O.CCCCCCCC(=O)OCC
InChIInChI=1S/C10H20O2.C8H16O2/c1-3-5-6-7-8-9-10(11)12-4-2;1-2-3-4-5-6-7-8(9)10/h3-9H2,1-2H3;2-7H2,1H3,(H,9,10)
InChIKeyMLBOSDDUMKFYAP-UHFFFAOYSA-N
XLogP5.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 55.34
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

23-ethoxy-23-oxotricosanoic acid
CID 67326593
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
nonadecakis(decanoic acid);ethyl decanoate;octadecyl icosanoate
CID 175591452
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
pentakis(ethyl octanoate);hexane
CID 173194775
1-chloropentane;8-ethoxy-8-oxooctanoic acid
CID 175130522
1-chloropentane;7-ethoxy-7-oxoheptanoic acid
CID 175129053
acetic acid;ethyl octanoate
CID 173135916
ethyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
CID 135354246
ethyl octadec-9-enoate;octadec-9-enoic acid
CID 173380169

Frequently Asked Questions

What is the IUPAC name of ethyl octanoate;octanoic acid?
The IUPAC name of ethyl octanoate;octanoic acid (CID 18625122) is ethyl octanoate;octanoic acid.
What is the SMILES notation for ethyl octanoate;octanoic acid?
The canonical SMILES for ethyl octanoate;octanoic acid is CCCCCCCC(=O)O.CCCCCCCC(=O)OCC.
What is the InChIKey of ethyl octanoate;octanoic acid?
The InChIKey is MLBOSDDUMKFYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C8H16O2/c1-3-5-6-7-8-9-10(11)12-4-2;1-2-3-4-5-6-7-8(9)10/h3-9H2,1-2H3;2-7H2,1H3,(H,9,10).
What are the key properties of ethyl octanoate;octanoic acid?
ethyl octanoate;octanoic acid has a molecular weight of 316.48 g/mol, XLogP of 5.34, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl octanoate;octanoic acid is sourced from PubChem (CID 18625122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).