ethenyl 2-propylheptanoate

C12H22O2 — CID 19927099

IUPACethenyl 2-propylheptanoate
SMILESC=COC(=O)C(CCC)CCCCC
InChIInChI=1S/C12H22O2/c1-4-7-8-10-11(9-5-2)12(13)14-6-3/h6,11H,3-5,7-10H2,1-2H3
InChIKeyKHIIJNDFZWFGLZ-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.67
Rot. Bonds8

About ethenyl 2-propylheptanoate

ethenyl 2-propylheptanoate (PubChem CID 19927099) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethenyl 2-propylheptanoate.

Molecular Properties

Compound Nameethenyl 2-propylheptanoate
PubChem CID19927099
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethenyl 2-propylheptanoate
SMILESC=COC(=O)C(CCC)CCCCC
InChIInChI=1S/C12H22O2/c1-4-7-8-10-11(9-5-2)12(13)14-6-3/h6,11H,3-5,7-10H2,1-2H3
InChIKeyKHIIJNDFZWFGLZ-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
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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Frequently Asked Questions

What is the IUPAC name of ethenyl 2-propylheptanoate?
The IUPAC name of ethenyl 2-propylheptanoate (CID 19927099) is ethenyl 2-propylheptanoate.
What is the SMILES notation for ethenyl 2-propylheptanoate?
The canonical SMILES for ethenyl 2-propylheptanoate is C=COC(=O)C(CCC)CCCCC.
What is the InChIKey of ethenyl 2-propylheptanoate?
The InChIKey is KHIIJNDFZWFGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-7-8-10-11(9-5-2)12(13)14-6-3/h6,11H,3-5,7-10H2,1-2H3.
What are the key properties of ethenyl 2-propylheptanoate?
ethenyl 2-propylheptanoate has a molecular weight of 198.31 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-propylheptanoate is sourced from PubChem (CID 19927099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).