hexanoic acid;methyl acetate

C9H18O4 — CID 174922852

IUPAChexanoic acid;methyl acetate
SMILESCCCCCC(=O)O.COC(C)=O
InChIInChI=1S/C6H12O2.C3H6O2/c1-2-3-4-5-6(7)8;1-3(4)5-2/h2-5H2,1H3,(H,7,8);1-2H3
InChIKeyMHOIAJBGHNJDEV-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.83
Rot. Bonds4

About hexanoic acid;methyl acetate

hexanoic acid;methyl acetate (PubChem CID 174922852) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is hexanoic acid;methyl acetate.

Molecular Properties

Compound Namehexanoic acid;methyl acetate
PubChem CID174922852
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Namehexanoic acid;methyl acetate
SMILESCCCCCC(=O)O.COC(C)=O
InChIInChI=1S/C6H12O2.C3H6O2/c1-2-3-4-5-6(7)8;1-3(4)5-2/h2-5H2,1H3,(H,7,8);1-2H3
InChIKeyMHOIAJBGHNJDEV-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 acetate;nonanoic acid
CID 159360053
methoxymethane;octanoic acid
CID 87217062
CID 57488644
CID 57488644
dimethyl butanedioate;hexanoic acid
CID 174884800
hexadecanoic acid;propan-2-one
CID 87722461
decanoic acid;propan-2-one
CID 158596023
acetic acid;hexanoic acid;silver
CID 22889705
acetic acid;decanoic acid
CID 159015360
CID 131882435
CID 131882435
pentacosanoic acid
CID 10468
hexanoic acid;hydrate
CID 87522641
pentakis(decanoic acid);tetradecanoic acid
CID 173200297

Frequently Asked Questions

What is the IUPAC name of hexanoic acid;methyl acetate?
The IUPAC name of hexanoic acid;methyl acetate (CID 174922852) is hexanoic acid;methyl acetate.
What is the SMILES notation for hexanoic acid;methyl acetate?
The canonical SMILES for hexanoic acid;methyl acetate is CCCCCC(=O)O.COC(C)=O.
What is the InChIKey of hexanoic acid;methyl acetate?
The InChIKey is MHOIAJBGHNJDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C3H6O2/c1-2-3-4-5-6(7)8;1-3(4)5-2/h2-5H2,1H3,(H,7,8);1-2H3.
What are the key properties of hexanoic acid;methyl acetate?
hexanoic acid;methyl acetate 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 hexanoic acid;methyl acetate is sourced from PubChem (CID 174922852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).