acetic acid;methane;propoxycarbonyl acetate

C9H18O6 — CID 160736833

IUPACacetic acid;methane;propoxycarbonyl acetate
SMILESC.CC(=O)O.CCCOC(=O)OC(C)=O
InChIInChI=1S/C6H10O4.C2H4O2.CH4/c1-3-4-9-6(8)10-5(2)7;1-2(3)4;/h3-4H2,1-2H3;1H3,(H,3,4);1H4
InChIKeyFCUDCDKBUMDVLX-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.82
Rot. Bonds2

About acetic acid;methane;propoxycarbonyl acetate

acetic acid;methane;propoxycarbonyl acetate (PubChem CID 160736833) has the molecular formula C9H18O6 and a molecular weight of 222.24 g/mol. Its IUPAC name is acetic acid;methane;propoxycarbonyl acetate.

Molecular Properties

Compound Nameacetic acid;methane;propoxycarbonyl acetate
PubChem CID160736833
Molecular FormulaC9H18O6
Molecular Weight222.24 g/mol
Exact Mass222.11
IUPAC Nameacetic acid;methane;propoxycarbonyl acetate
SMILESC.CC(=O)O.CCCOC(=O)OC(C)=O
InChIInChI=1S/C6H10O4.C2H4O2.CH4/c1-3-4-9-6(8)10-5(2)7;1-2(3)4;/h3-4H2,1-2H3;1H3,(H,3,4);1H4
InChIKeyFCUDCDKBUMDVLX-UHFFFAOYSA-N
XLogP1.82
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

acetyl chloride;decoxycarbonyl acetate;methane
CID 159575004
ethoxycarbonyl acetate
CID 169432619
propyl acetate;hydrate
CID 122690555
iron;2-methylpropane;propyl acetate
CID 160750759
propan-1-ol;propyl acetate;hydrate
CID 158673261
octane;propyl acetate
CID 174786724
acetic acid;butyl acetate
CID 158450873
chloromethyl propyl carbonate
CID 22595330
bis(butoxycarbonyl) carbonate
CID 87650057
carboxy pentyl carbonate
CID 53484270
carboxy tetradecyl carbonate
CID 140966805
2-carboxyoxyethyl hydrogen carbonate;dimethyl carbonate;dipropyl carbonate
CID 87109601

Frequently Asked Questions

What is the IUPAC name of acetic acid;methane;propoxycarbonyl acetate?
The IUPAC name of acetic acid;methane;propoxycarbonyl acetate (CID 160736833) is acetic acid;methane;propoxycarbonyl acetate.
What is the SMILES notation for acetic acid;methane;propoxycarbonyl acetate?
The canonical SMILES for acetic acid;methane;propoxycarbonyl acetate is C.CC(=O)O.CCCOC(=O)OC(C)=O.
What is the InChIKey of acetic acid;methane;propoxycarbonyl acetate?
The InChIKey is FCUDCDKBUMDVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C2H4O2.CH4/c1-3-4-9-6(8)10-5(2)7;1-2(3)4;/h3-4H2,1-2H3;1H3,(H,3,4);1H4.
What are the key properties of acetic acid;methane;propoxycarbonyl acetate?
acetic acid;methane;propoxycarbonyl acetate has a molecular weight of 222.24 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methane;propoxycarbonyl acetate is sourced from PubChem (CID 160736833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).