prop-1-enyl 2-ethylidenehexanoate

C11H18O2 — CID 141345152

IUPACprop-1-enyl 2-ethylidenehexanoate
SMILESCC=COC(=O)C(=CC)CCCC
InChIInChI=1S/C11H18O2/c1-4-7-8-10(6-3)11(12)13-9-5-2/h5-6,9H,4,7-8H2,1-3H3
InChIKeyRLDRCRVXGFLCFP-UHFFFAOYSA-N
MW182.26 g/mol
LogP3.20
Rot. Bonds5

About prop-1-enyl 2-ethylidenehexanoate

prop-1-enyl 2-ethylidenehexanoate (PubChem CID 141345152) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is prop-1-enyl 2-ethylidenehexanoate.

Molecular Properties

Compound Nameprop-1-enyl 2-ethylidenehexanoate
PubChem CID141345152
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nameprop-1-enyl 2-ethylidenehexanoate
SMILESCC=COC(=O)C(=CC)CCCC
InChIInChI=1S/C11H18O2/c1-4-7-8-10(6-3)11(12)13-9-5-2/h5-6,9H,4,7-8H2,1-3H3
InChIKeyRLDRCRVXGFLCFP-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-enyl 2-ethylidenehexanoate?
The IUPAC name of prop-1-enyl 2-ethylidenehexanoate (CID 141345152) is prop-1-enyl 2-ethylidenehexanoate.
What is the SMILES notation for prop-1-enyl 2-ethylidenehexanoate?
The canonical SMILES for prop-1-enyl 2-ethylidenehexanoate is CC=COC(=O)C(=CC)CCCC.
What is the InChIKey of prop-1-enyl 2-ethylidenehexanoate?
The InChIKey is RLDRCRVXGFLCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-7-8-10(6-3)11(12)13-9-5-2/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of prop-1-enyl 2-ethylidenehexanoate?
prop-1-enyl 2-ethylidenehexanoate has a molecular weight of 182.26 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-enyl 2-ethylidenehexanoate is sourced from PubChem (CID 141345152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).