acetic acid;methyl hexanoate

C9H18O4 — CID 174781509

IUPACacetic acid;methyl hexanoate
SMILESCC(=O)O.CCCCCC(=O)OC
InChIInChI=1S/C7H14O2.C2H4O2/c1-3-4-5-6-7(8)9-2;1-2(3)4/h3-6H2,1-2H3;1H3,(H,3,4)
InChIKeySHSXVOHDBUWMGG-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.83
Rot. Bonds4

About acetic acid;methyl hexanoate

acetic acid;methyl hexanoate (PubChem CID 174781509) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is acetic acid;methyl hexanoate.

Molecular Properties

Compound Nameacetic acid;methyl hexanoate
PubChem CID174781509
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Nameacetic acid;methyl hexanoate
SMILESCC(=O)O.CCCCCC(=O)OC
InChIInChI=1S/C7H14O2.C2H4O2/c1-3-4-5-6-7(8)9-2;1-2(3)4/h3-6H2,1-2H3;1H3,(H,3,4)
InChIKeySHSXVOHDBUWMGG-UHFFFAOYSA-N
XLogP1.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.83
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 heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
ethane;methyl hexanoate
CID 159004993
methyl octadecanoate;methyl octanoate
CID 157178883
heptan-2-one;methyl hexanoate
CID 154942909
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243
dodecanoic acid;methyl hexadecanoate
CID 172688235
methyl octanoate;octan-2-one
CID 88642743

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl hexanoate?
The IUPAC name of acetic acid;methyl hexanoate (CID 174781509) is acetic acid;methyl hexanoate.
What is the SMILES notation for acetic acid;methyl hexanoate?
The canonical SMILES for acetic acid;methyl hexanoate is CC(=O)O.CCCCCC(=O)OC.
What is the InChIKey of acetic acid;methyl hexanoate?
The InChIKey is SHSXVOHDBUWMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C2H4O2/c1-3-4-5-6-7(8)9-2;1-2(3)4/h3-6H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;methyl hexanoate?
acetic acid;methyl hexanoate has a molecular weight of 190.24 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl hexanoate is sourced from PubChem (CID 174781509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).