acetonitrile;ethyl acetate;heptane

C13H27NO2 — CID 159862103

IUPACacetonitrile;ethyl acetate;heptane
SMILESCC#N.CCCCCCC.CCOC(C)=O
InChIInChI=1S/C7H16.C4H8O2.C2H3N/c1-3-5-7-6-4-2;1-3-6-4(2)5;1-2-3/h3-7H2,1-2H3;3H2,1-2H3;1H3
InChIKeyNRGXPZSULZRPPS-UHFFFAOYSA-N
MW229.36 g/mol
LogP4.08
Rot. Bonds5

About acetonitrile;ethyl acetate;heptane

acetonitrile;ethyl acetate;heptane (PubChem CID 159862103) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is acetonitrile;ethyl acetate;heptane.

Molecular Properties

Compound Nameacetonitrile;ethyl acetate;heptane
PubChem CID159862103
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Nameacetonitrile;ethyl acetate;heptane
SMILESCC#N.CCCCCCC.CCOC(C)=O
InChIInChI=1S/C7H16.C4H8O2.C2H3N/c1-3-5-7-6-4-2;1-3-6-4(2)5;1-2-3/h3-7H2,1-2H3;3H2,1-2H3;1H3
InChIKeyNRGXPZSULZRPPS-UHFFFAOYSA-N
XLogP4.08
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl acetate;decakis(heptane)
CID 173339657
acetonitrile;ethyl acetate
CID 158437642
ethyl acetate;pentakis(heptane)
CID 173012961
dodecane;ethyl acetate
CID 173033257
bis(acetonitrile);ethyl acetate
CID 87902691
ethyl acetate;(hexane)
CID 173056685
ethyl acetate;pentadecakis(hexane)
CID 173347874
ethyl acetate;decakis(hexane)
CID 173035239
ethanol;ethyl acetate;hexane;hydrate
CID 161182813
decyl acetate;ethyl acetate
CID 158679657
hexakis(dichloromethane);ethyl acetate;bis(hexane)
CID 173231857
ethyl acetate;pentahydrate
CID 173286699

Frequently Asked Questions

What is the IUPAC name of acetonitrile;ethyl acetate;heptane?
The IUPAC name of acetonitrile;ethyl acetate;heptane (CID 159862103) is acetonitrile;ethyl acetate;heptane.
What is the SMILES notation for acetonitrile;ethyl acetate;heptane?
The canonical SMILES for acetonitrile;ethyl acetate;heptane is CC#N.CCCCCCC.CCOC(C)=O.
What is the InChIKey of acetonitrile;ethyl acetate;heptane?
The InChIKey is NRGXPZSULZRPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.C4H8O2.C2H3N/c1-3-5-7-6-4-2;1-3-6-4(2)5;1-2-3/h3-7H2,1-2H3;3H2,1-2H3;1H3.
What are the key properties of acetonitrile;ethyl acetate;heptane?
acetonitrile;ethyl acetate;heptane has a molecular weight of 229.36 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;ethyl acetate;heptane is sourced from PubChem (CID 159862103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).