prop-2-enyl 2-ethylheptanoate

C12H22O2 — CID 21313512

IUPACprop-2-enyl 2-ethylheptanoate
SMILESC=CCOC(=O)C(CC)CCCCC
InChIInChI=1S/C12H22O2/c1-4-7-8-9-11(6-3)12(13)14-10-5-2/h5,11H,2,4,6-10H2,1,3H3
InChIKeyGPDOROJPVCJQKD-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds8

About prop-2-enyl 2-ethylheptanoate

prop-2-enyl 2-ethylheptanoate (PubChem CID 21313512) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is prop-2-enyl 2-ethylheptanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-ethylheptanoate
PubChem CID21313512
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameprop-2-enyl 2-ethylheptanoate
SMILESC=CCOC(=O)C(CC)CCCCC
InChIInChI=1S/C12H22O2/c1-4-7-8-9-11(6-3)12(13)14-10-5-2/h5,11H,2,4,6-10H2,1,3H3
InChIKeyGPDOROJPVCJQKD-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-ethylheptanoate?
The IUPAC name of prop-2-enyl 2-ethylheptanoate (CID 21313512) is prop-2-enyl 2-ethylheptanoate.
What is the SMILES notation for prop-2-enyl 2-ethylheptanoate?
The canonical SMILES for prop-2-enyl 2-ethylheptanoate is C=CCOC(=O)C(CC)CCCCC.
What is the InChIKey of prop-2-enyl 2-ethylheptanoate?
The InChIKey is GPDOROJPVCJQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-7-8-9-11(6-3)12(13)14-10-5-2/h5,11H,2,4,6-10H2,1,3H3.
What are the key properties of prop-2-enyl 2-ethylheptanoate?
prop-2-enyl 2-ethylheptanoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-ethylheptanoate is sourced from PubChem (CID 21313512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).