methyl octanoate;octyl acetate

C19H38O4 — CID 158070409

IUPACmethyl octanoate;octyl acetate
SMILESCCCCCCCC(=O)OC.CCCCCCCCOC(C)=O
InChIInChI=1S/C10H20O2.C9H18O2/c1-3-4-5-6-7-8-9-12-10(2)11;1-3-4-5-6-7-8-9(10)11-2/h3-9H2,1-2H3;3-8H2,1-2H3
InChIKeyFLTFZLNOPGUZSQ-UHFFFAOYSA-N
MW330.51 g/mol
LogP5.43
Rot. Bonds13

About methyl octanoate;octyl acetate

methyl octanoate;octyl acetate (PubChem CID 158070409) has the molecular formula C19H38O4 and a molecular weight of 330.51 g/mol. Its IUPAC name is methyl octanoate;octyl acetate.

Molecular Properties

Compound Namemethyl octanoate;octyl acetate
PubChem CID158070409
Molecular FormulaC19H38O4
Molecular Weight330.51 g/mol
Exact Mass330.28
IUPAC Namemethyl octanoate;octyl acetate
SMILESCCCCCCCC(=O)OC.CCCCCCCCOC(C)=O
InChIInChI=1S/C10H20O2.C9H18O2/c1-3-4-5-6-7-8-9-12-10(2)11;1-3-4-5-6-7-8-9(10)11-2/h3-9H2,1-2H3;3-8H2,1-2H3
InChIKeyFLTFZLNOPGUZSQ-UHFFFAOYSA-N
XLogP5.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 6-O-octadecyl hexanedioate
CID 91718016
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
10-O-butyl 1-O-methyl decanedioate
CID 22057000
methyl nonanoate;hydrochloride
CID 141151355
alumane;hexyl acetate
CID 174832794
azane;tetradecyl acetate
CID 87432458
CID 159528754
CID 159528754
methyl heptanoate;dihydrochloride
CID 140971064
methanol;methyl decanoate
CID 174459243

Frequently Asked Questions

What is the IUPAC name of methyl octanoate;octyl acetate?
The IUPAC name of methyl octanoate;octyl acetate (CID 158070409) is methyl octanoate;octyl acetate.
What is the SMILES notation for methyl octanoate;octyl acetate?
The canonical SMILES for methyl octanoate;octyl acetate is CCCCCCCC(=O)OC.CCCCCCCCOC(C)=O.
What is the InChIKey of methyl octanoate;octyl acetate?
The InChIKey is FLTFZLNOPGUZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C9H18O2/c1-3-4-5-6-7-8-9-12-10(2)11;1-3-4-5-6-7-8-9(10)11-2/h3-9H2,1-2H3;3-8H2,1-2H3.
What are the key properties of methyl octanoate;octyl acetate?
methyl octanoate;octyl acetate has a molecular weight of 330.51 g/mol, XLogP of 5.43, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl octanoate;octyl acetate is sourced from PubChem (CID 158070409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).