methyl acetate;nonanoic acid

C12H24O4 — CID 159360053

IUPACmethyl acetate;nonanoic acid
SMILESCCCCCCCCC(=O)O.COC(C)=O
InChIInChI=1S/C9H18O2.C3H6O2/c1-2-3-4-5-6-7-8-9(10)11;1-3(4)5-2/h2-8H2,1H3,(H,10,11);1-2H3
InChIKeyLIKPPSXVQMJTSE-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.00
Rot. Bonds7

About methyl acetate;nonanoic acid

methyl acetate;nonanoic acid (PubChem CID 159360053) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is methyl acetate;nonanoic acid.

Molecular Properties

Compound Namemethyl acetate;nonanoic acid
PubChem CID159360053
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Namemethyl acetate;nonanoic acid
SMILESCCCCCCCCC(=O)O.COC(C)=O
InChIInChI=1S/C9H18O2.C3H6O2/c1-2-3-4-5-6-7-8-9(10)11;1-3(4)5-2/h2-8H2,1H3,(H,10,11);1-2H3
InChIKeyLIKPPSXVQMJTSE-UHFFFAOYSA-N
XLogP3.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.00
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

hexanoic acid;methyl acetate
CID 174922852
methoxymethane;octanoic acid
CID 87217062
CID 57488644
CID 57488644
decanoic acid;propan-2-one
CID 158596023
hexadecanoic acid;propan-2-one
CID 87722461
acetic acid;decanoic acid
CID 159015360
CID 131882435
CID 131882435
pentacosanoic acid
CID 10468
dodecanoic acid
CID 158187269
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024

Frequently Asked Questions

What is the IUPAC name of methyl acetate;nonanoic acid?
The IUPAC name of methyl acetate;nonanoic acid (CID 159360053) is methyl acetate;nonanoic acid.
What is the SMILES notation for methyl acetate;nonanoic acid?
The canonical SMILES for methyl acetate;nonanoic acid is CCCCCCCCC(=O)O.COC(C)=O.
What is the InChIKey of methyl acetate;nonanoic acid?
The InChIKey is LIKPPSXVQMJTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2.C3H6O2/c1-2-3-4-5-6-7-8-9(10)11;1-3(4)5-2/h2-8H2,1H3,(H,10,11);1-2H3.
What are the key properties of methyl acetate;nonanoic acid?
methyl acetate;nonanoic acid has a molecular weight of 232.32 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;nonanoic acid is sourced from PubChem (CID 159360053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).