ethenyl acetate;heptane

C11H22O2 — CID 19104449

IUPACethenyl acetate;heptane
SMILESC=COC(C)=O.CCCCCCC
InChIInChI=1S/C7H16.C4H6O2/c1-3-5-7-6-4-2;1-3-6-4(2)5/h3-7H2,1-2H3;3H,1H2,2H3
InChIKeyIGGFPRDMORMHPN-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.67
Rot. Bonds5

About ethenyl acetate;heptane

ethenyl acetate;heptane (PubChem CID 19104449) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is ethenyl acetate;heptane.

Molecular Properties

Compound Nameethenyl acetate;heptane
PubChem CID19104449
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Nameethenyl acetate;heptane
SMILESC=COC(C)=O.CCCCCCC
InChIInChI=1S/C7H16.C4H6O2/c1-3-5-7-6-4-2;1-3-6-4(2)5/h3-7H2,1-2H3;3H,1H2,2H3
InChIKeyIGGFPRDMORMHPN-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethenyl acetate;octadecane
CID 161470611
ethenyl acetate;octyl prop-2-enoate
CID 22497770
ethanol;ethenyl acetate
CID 87099759
ethenyl acetate;hexadecyl 2-methylprop-2-enoate
CID 174850858
ethenyl acetate;tetradecyl 2-methylprop-2-enoate
CID 175063005
ethenyl acetate;octadecyl 2-methylprop-2-enoate
CID 159374874
ethenyl acetate
CID 7904
4-decoxy-4-oxobut-2-enoic acid;ethenyl acetate
CID 162224725
butyl prop-2-enoate;ethenyl acetate
CID 23373234
ethenyl henpentacontanoate
CID 139683011
ethenyl octacosanoate
CID 54439588
ethenyl tetracontanoate
CID 139682936

Frequently Asked Questions

What is the IUPAC name of ethenyl acetate;heptane?
The IUPAC name of ethenyl acetate;heptane (CID 19104449) is ethenyl acetate;heptane.
What is the SMILES notation for ethenyl acetate;heptane?
The canonical SMILES for ethenyl acetate;heptane is C=COC(C)=O.CCCCCCC.
What is the InChIKey of ethenyl acetate;heptane?
The InChIKey is IGGFPRDMORMHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.C4H6O2/c1-3-5-7-6-4-2;1-3-6-4(2)5/h3-7H2,1-2H3;3H,1H2,2H3.
What are the key properties of ethenyl acetate;heptane?
ethenyl acetate;heptane has a molecular weight of 186.29 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl acetate;heptane is sourced from PubChem (CID 19104449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).